胡培君

主要研究领域包括物理化学，理论与计算催化，AI 在催化与材料中的运用，注重于催化，表面科学和理论与计算化学，目前主要的研究方向为：

1.    计算催化：(i) 运用密度泛涵和AI等模拟手段，计算催化反应过程中的基元反应、催化活性和选择性，实现不依赖于任何实验参数把微观分子图像与实验可测量宏观物理量的关联，由此研究多相催化中重要科学与技术问题。(ii) 发展计算催化新方法。

2.    理论催化：多相催化是化学学科中最复杂的学科之一。我们关注多相催化中还存在的重要科学问题与技术挑战，注重利用计算催化数据并与实验结果相结合，总结、推理催化学科中的基本规律。

3.    AI 在多相催化研究中的运用：AI 在理论与计算催化领域中有着十分广泛的运用前景，包括基于机器学习的催化剂结构计算和优化、基于深度学习势能面进行的长时间多尺度的模拟等。发展AI 在多相催化研究中的运用。

4.    催化剂的理性设计：通过运用密度泛涵和AI等模拟手段，预测催化活性和选择性，实现催化剂的优化和设计。

5.    电池与新能源材料：发展和应用新计算方法，研究电池和新能源材料中的科学与技术问题，探索如何用AI等技术手段筛选并优化新能源材料。

C. Zhou, C. Chen, P. Hu, H. Wang: Topology-Determined Structural Genes Enable Data-Driven Discovery and Intelligent Design of Potential Metal Oxides for Inert C–H Bond Activation,J. Am. Chem. Soc., 2023

P. Chen, Y. Liu, Y. Xu, C. Guo, P. Hu: Quantitative Evidence to Challenge the Traditional Model in Heterogeneous Catalysis: Kinetic Modeling for Ethane Dehydrogenation over Fe/SAPO-34, JACS Au, 2023, 3, 165

H. Yuan, N. Sun, J. Chen, H. Yang, P. Hu, H. Wang: Activity Self-Optimization Steered by Dynamically Evolved Fe³⁺@Fe²⁺ Double-Center on Fe₂O₃ Catalyst for NH₃-SCR, JACS Au, 2022, 2, 2352

W. Xie, J. Xu, J. Chen, H. Wang, P. Hu: Achieving Theory-Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modelling, Accounts of Chemical Research, 2022, 55, 1237

H. Fu, M. Zhou, P. Liu, P. Liu, H. Yin, K. Sun, H. Yang, M. Al-Mamun, P. Hu, H. Wang, H. Zhao: Hydrogen Spillover-Bridged Volmer/Tafel Processes Enabling Ampere-Level Current Density Alkaline Hydrogen Evolution Reaction under Low Overpotential, J. Am. Chem. Soc., 2022, 144, 6028

W. Xie, G. Reid, P. Hu: Discovery of a New Solvent Co-Catalyzed Mechanism in Heterogeneous Catalysis: A First-Principles Study with Molecular Dynamics on Acetaldehyde Hydrogenation on Birnessite, JACS Au, 2022, 2, 328

C. Wen, M. Zhou, P. Liu, Y. Liu, X. Wu, F. Mao, S. Dai, B. Xu, X. Wang, Z. Jiang, P. Hu, S. Yang, H.F. Wang, H.G. Yang: Highly Ethylene‐selective Electrocatalytic CO2 Reduction Enabled by Isolated Cu‐S Motifs in Metal‐organic Framework‐based Precatalysts, Angew. Chem. Int. Ed., 2022, 61, e202111700

Y. Liu, L. Wang, H. Zhang, H. Yuan, Q. Zhang, L. Gu, H. F. Wang, P. Hu, P.  Liu, Z. Jiang, H.G. Yang: Boosting Photocatalytic Water Oxidation Over Bifunctional Rh0‐Rh3+ Sites, Angew. Chem. Int. Ed., 2021, 60, 22761

S. Lu, J. Chen, Y. Peng, W. Ma, H. Ma, H.F. Wang, P. Hu, Y. Long: Understanding the Dynamic Potential Distribution at the Electrode Interface by Stochastic Collision Electrochemistry, J. Am. Chem. Soc., 2021, 143, 12428

Z. Li, Y. Chen, S. Ji, Y. Tang, W. Chen, A. Li, J. Zhao, Y. Xiong, Y. Wu, Y. Gong, T. Yao, W. Liu, L. Zheng, J. Dong, Y. Wang, Z. Zhuang, W. Xing, C. He, C. Peng, W. Cheong, Q. Li, M. Zhang, Z. Chen, N. Fu, X. Gao, W. Zhu, J. Wan, J. Zhang, L. Gu, S. Wei, P. Hu, J. Luo, J. Li, C. Chen, Q. Peng, X. Duan, Y. Huang, X. Chen, D. Wang, Y. Li: Iridium Single-atom Catalyst on Nitrogen-doped Carbon for Formic Acid Oxidation Synthesized Using a General Host–guest Strategy, Nature Chemistry, 2020, 12, 764

H. Ma, J.F. Chen, H.F. Wang, P. Hu, W. Ma, Y.T. Long: Exploring Dynamic Interactions of Single Nanoparticles at Interfaces for Surface-confined Electrochemical Behavior and Size Measurement, Nature Comm., 2020, 11, 1

Y. Tang, Y. Wei, Z. Wang, S. Zhang, Y. Li, L. Nguyen, Y. Li, Y. Zhou, W. Shen, F.F. Tao, P. Hu: Synergy of Single-Atom Ni1 and Ru1 Sites on CeO2 for Dry Reforming of CH4, J. Am. Chem. Soc., 2019, 141, 7283

Y. Chen, B. deGlee, Y. Tang, Z. Wang, B. Zhao, Y. Wei, L. Zhang, S. Yoo, K. Pei, J.H. Kim, Y. Ding, P. Hu, F.F. Tao, M. Liu: A Robust Fuel Cell Operated on Nearly Dry Methane at 500° C Enabled by Synergistic Thermal Catalysis and Electrocatalysis, Nature Energy, 2018, 3, 1042

D. Wang, T. Sheng, J. Chen, H. F. Wang and P. Hu: Identifying the Key Obstacle in Photocatalytic Oxygen Evolution on Rutile TiO2'', Nature Catal., 2018, 1, 291

S. Tian, Z. Wang, W. Gong, W. Chen, Q. Feng, Q. Xu, C. Chen, C. Chen, Q. Peng, L. Gu, H. Zhao, P. Hu, D. Wang and Y. Li: Temperature-Controlled Selectivity of Hydrogenation and Hydrode oxygenation in the Conversion of Biomass Molecule by the Ru 1 /mpg-C3N4 Catalyst, J. Am. Chem. Soc., 2018, 140, 11161

Y. Han, Z. Wang, R. Xu, W. Zhang, W. Chen, L. Zheng, J. Zhang, J. Luo, K.Wu, Y.Zhu, C. Chen, Q. Peng, Q. Liu, P. Hu, D. Wang and Y. Li: Ordered Porous Nitrogen-Doped Carbon Matrix with Atomically Dispersed Cobalt Sites as an Efficient Catalyst for Dehydrogenation and Transfer Hydrogenation of N-Heterocycles, Angew. Chem. Int. Ed., 2018, 57, 11262

B. P. Hutchings, D. E. Crawford, L. Gao, P. Hu and S. L. James: Feedback Kinetics in Mechanochemistry: The Importance of Cohesive States, Angew. Chem. Int. Ed., 2017, 56, 15252

F. F. Tao, J. J. Shan, L. Nguyen, Z. Wang, S. Zhang, L. Zhang, Z. Wu,W. Huang, S. Zeng and P. Hu: Understanding Complete Oxidation of Methane on Spinel Oxides at a Molecular Level, Nature Commun., 2015, 6, 7798

L. Qian, J. F. Chen, Y. H. Li, L. Wu, H. F. Wang, A. P. Chen, P. Hu, L. R. Zheng and H. G. Yang: Orange Zinc Germanate with Metallic Ge-Ge Bonds as a Chromophore-Like Center for Visible-Light-Driven Water Splitting, Angew. Chem. Int. Ed., 2015, 54, 11467

Y. H. Li, P. F. Liu, L. F. Pan, H. F Wang, Z. Z. Yang, L. R. Zheng, P. Hu, H. J. Zhao, L. Gu and H. G. Yang: Local Atomic Structure Modulations Activate Metal Oxide as Electrocatalyst for Hydrogen Evolution in Acidic Water, Nature Commun., 2015, 6, 8064

Y.H. Li, J. Xing, Z.J. Chen, Z. Li, F. Tian, L.R. Zheng, H.F. Wang, P. Hu, H.J. Zhao and H.G. Yang: Unidirectional Suppression of Hydrogen Oxidation on Oxidized Platinum Clusters, Nature Commun., 2013, 4, 2500

B. Yang, X.-Q. Gong, H.-F. Wang, X.-M. Cao, J. J. Rooney and P. Hu: Evidence to Challenge the Universality of the Horiuti–Polanyi Mechanism for Hydrogenation in Heterogeneous Catalysis: Origin and Trend of the Preference of a Non-Horiuti–Polanyi Mechanism, J. Am. Chem. Soc., 2013, 135, 15244

Y. Hou, X.H. Yang, W.Q. Fang, B. Zhang, H.F. Wang, P. Hu and H.G. Yang: Rational Screening of Low-cost Semiconducting Counter Electrodes for Dye-sensitized Solar Cells, Nature Commun., 2013, 4 1583

H.F. Wang, R. Kavanagh, Y.L. Guo, Y. Guo, G.Z. Lu, P. Hu: Structural Origin of H2O-induced Deactivation on Metal Oxides but Promotion on Metals for Low-temperature CO Oxidation, Angew. Chem. Int. Ed., 2012, 51 6657

R. Kanavagh, X.M. Cao, W.F. Lin, C. Hardacre and P. Hu: Origin of Low CO2 Selectivity on Platinum in the Direct Ethanol Fuel Cell, Angew. Chem. Int. Ed., 2012, 51, 1572

J. Xing, H.F. Wang, C. Yang, D. Wang, H.J. Zhao, G. Z. Lu, P. Hu, H.G. Yang: Ceria Foam with Atomically Thin Single-crystal Wall, Angew. Chem. Int. Ed., 2012, 51, 3611

J. Cheng and P. Hu: Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis, Angew. Chem. Int. Ed., 2011, 123, 7792

H.F. Wang, Y.L. Guo, G.Z. Lu, P. Hu: Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of k-Ce2Zr2O8, Angwe. Chem. Int. Ed., 2009, 48 8289

J. Cheng and P. Hu: Utilization of the Three-dimensional Volcano Surface to Understand the Chemistry of Multiphase Systems in Heterogeneous Catalysis, J. Am. Chem. Soc., 2008, 130, 10868

P. Crawford and P. Hu: Molecular Heterogeneous Catalysis: A Conceptual and Computational Approach, Angew. Chem. Int. Ed., 2007, 46, 325

L.M. Liu, B. McAllister, H.Q. Ye and P. Hu: Identifying an O2 Supply Pathway in CO Oxidation on Au/TiO2(110): A Density Functional Theory Study on the Intrinsic Role of Water, J. Am. Chem. Soc., 2006, 128, 4017

X.-Q. Gong, Z.-P. Liu, R. Raval and P. Hu: A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations, J. Am. Chem. Soc., 2004, 126, 8

Z.-P. Liu, X.-Q. Gong, J. Kohanoff, C. Sanchez, P. Hu: Catalytic Role of Metal Oxides in Gold-based Catalysts: A First Principles Study of CO Oxidation on TiO2 Supported Au, Phys. Rev. Lett., 2003, 91, 266102

A. Michaelides, P. Hu, M.-H. Lee, A. Alavi and D.A. King: Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption on W(100), Phys. Rev. Lett., 2003, 90, 246103

A. Michaelides, Z.-P. Liu, C.J Zhang, A. Alavi, D. A. King and P. Hu: Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Reactions at Surfaces, J. Am. Chem. Soc., 2003, 125, 3704

Z.-P. Liu and P. Hu: General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces: A Density Functional Theory Study of C-H and C-O Bond Breaking/Making on Flat, Stepped and Kinked Metal Surfaces, J. Am. Chem. Soc., 2003, 125, 1958

Z.-P. Liu, P. Hu and A. Alavi: The Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold, J. Am. Chem. Soc., 2002, 124, 14770

Z.-P. Liu and P. Hu: A New Insight into Fischer-Tropsch Synthesis, J. Am. Chem. Soc., 2002, 124, 11568

Z.-P. Liu and P. Hu: A Density Functional Theory Study on the Active Center of Fe-Only Hydrogenase: Characterization and Electronic Structure of the Redox States, J. Am. Chem. Soc., 2002, 124, 5175

Z.-P. Liu and P. Hu: An Insight into Alkali Promotion: A Density Functional Theory Study of CO Dissociation on K/Rh(111),  J. Am. Chem. Soc., 2001, 123, 12596

A. Michaelides and P. Hu: Catalytic Water Formation on Platinum: A First Principles Study, J. Am. Chem. Soc., 2001, 123, 4235

C.J. Zhang and P. Hu: CO Oxidation on Pd(100) and Pd(111): A Comparative Study of Reaction Pathways and Reactivity at Low and Medium Coverages, J. Am. Chem. Soc., 2001, 123, 1166

A. Michaelides and P. Hu: Insight into Microscopic Reaction Pathways in Heterogeneous Catalysis, J. Am. Chem. Soc., 2000, 122, 9866

C.J. Zhang and P. Hu: Why Must Oxygen Atoms Be Activated from Hollow Sites to Bridge Sites in Catalytic CO Oxidation? J. Am. Chem. Soc., 2000, 122, 2134

C.J. Zhang, P. Hu and A. Alavi: A General Mechanism for CO Oxidation on Close-packed Transition Metal Surfaces, J. Am. Chem. Soc., 1999, 121, 7931

K. Bleakley and P. Hu: A Density Functional Theory Study of the Interaction between CO and O on a Pt Surface: CO/Pt(111), O/Pt(111) and CO/O/Pt(111), J. Am. Chem. Soc., 1999, 121, 7644

A. Alavi, P. Hu, T. Deutsch, P.L. Silvestrelli and J. Hutter: CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study, Phys. Rev. Lett., 1998, 80, 3650

P. Hu and D.A. King: A Direct Inversion Method for Surface Structural Determination from LEED Intensities, Nature, 1992, 360, 656

P. Hu and D.A. King: Holographic Images of Iodine Atoms on a Silver Surface from Electron Emission Patterns, Nature, 1991, 353, 831

Y Han, J Xu, W Xie, Z Wang, P Hu: Unravelling the Impact of Metal Dopants and Oxygen Vacancies on Syngas Conversion over Oxides: A Machine Learning-Accelerated Study of CO Activation on Cr-Doped ZnO Surfaces. ACS Catalysis, 2023, 13, 15074-15086

J Zhao, Z Yao, R Bunting, P Hu, J Wang: A Microkinetic Modeling with Size-dependent and Adsorbate-adsorbate Interactions for the Direct Synthesis of H₂O₂ over Pd Nanoparticles. ACS Catalysis, 2023, 13, 15054-15073

C Zhou, C Chen, P Hu, H Wang: Topology-Determined Structural Genes Enable Data-Driven Discovery and Intelligent Design of Potential Metal Oxides for Inert C–H Bond Activation. Journal of the American Chemical Society,  2023

J Dong, Z Lai, S Huang, S Li, P Hu, H Wang, J Chen: An Ab Initio Microkinetic Study of Propane Combustion over Adjacent Pt1 on CeO2(110) Surface. Inorganic Chemistry Communications, 2023, 111440                   

L Cheng, X Chen, P Hu, XM Cao: Advantages and limitations of hydrogen peroxide for direct oxidation of methane to methanol at mono-copper active sites in Cu-exchanged zeolites. Chinese Journal of Catalysis, 2023, 51, 135-144.

YF Shi, ZX Yang, S Ma, PL Kang, C Shang, P Hu, ZP Liu, Machine Learning for Chemistry: Basics and Applications. Engineering, 2023, 27

J Xia, L Dong, X Liu, R Chernikov, M Shakouri, Y Hu, Y Guo, K Song, P Hu, Y Wang, H Wang, Identifying the Activity Origin of a Single-Atom Au1/Nb2O5 Catalyst for Hydrodeoxygenation of Methylcatechol: A Stable Substitutional Au+ Site. ACS Catalysis, 2023, 13, 6093-6103.

JF Chen, Y Chen, H Wang, P Hu, Correlation between Structural Features and Intrinsic Activity Trend of Fe Surfaces for Ammonia Synthesis. Catalysis Science & Technology, 2023

Z Wang, W Xie, Y Xu, M Jia, J Xu, P Hu, Insights into coverage-affected selective catalytic oxidation of ethylene on Ag(111) from comprehensive microkinetic analyses. Catalysis Science & Technology, 2023

Y Han, J Xu, W Xie, Z Wang, P Hu, Comprehensive Study of Oxygen Vacancies on the Catalytic Performance of ZnO for CO/H2 Activation Using Machine Learning-Accelerated First-Principles Simulations. ACS Catalysis, 2023, 13, 5104-5113  

J Chen, M Jia, Y Mao, P Hu, H Wang, Diffusion Coupling Kinetics in Multisite Catalysis: A Microkinetic Framework. ACS Catalysis, 2023, 13, 2937-2947.        

SM Lu, JF Chen, HF Wang, P Hu, YT Long, Mass Transport and Electron Transfer at the Electrochemical-Confined Interface. The Journal of Physical Chemistry Letters, 2023, 14, 1113-1123.  

P Chen, Y Liu, Y Xu, C Guo, P Hu, Quantitative Evidence to Challenge the Traditional Model in Heterogeneous Catalysis: Kinetic Modeling for Ethane Dehydrogenation over Fe/SAPO-34. JACS Au, 2022.

J Xu, W Xie, Y Han, P Hu, Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand-Canonical Monte Carlo. ACS Catalysis, 2022, 12 (24), 14812-14824.

Yuan, H.; Sun, N.; Chen, J.; Yang, H.; Hu, P.; Wang, H., Activity Self-Optimization Steered by Dynamically Evolved Fe³⁺@Fe²⁺ Double-Center on Fe₂O₃ Catalyst for NH3-SCR. JACS Au, 2022, 2(10), 2352-2358.

Xu, J.; Xie, W; Han, Y.; Hu, P., Atomistic Insights into the Oxidation of Flat and Stepped Platinum Surfaces Using Large-Scale Machine Learning Potential-Based Grand-Canonical Monte Carlo. ACS Catalysis, 2022, 12, 14812-14824.  

Li, F.;  Chen, J.-F.;  Gong, X.-Q.;  Hu, P.; Wang, D., Subtle Structure Matters: The Vicinity of Surface Ti_5c Cations Alters the Photooxidation Behaviors of Anatase and Rutile TiO₂ under Aqueous Environments. ACS Catalysis, 2022, 12 (14), 8242-8251.

Xie, W.;  Xu, J.;  Chen, J.;  Wang, H.; Hu, P., Achieving Theory–Experiment Parity for Activity and Selectivity in Heterogeneous Catalysis Using Microkinetic Modeling. Accounts of Chemical Research, 2022, 55 (9), 1237-1248.

Xie, W.;  Reid, G.; Hu, P., Discovery of a New Solvent Co-Catalyzed Mechanism in Heterogeneous Catalysis: A First-Principles Study with Molecular Dynamics on Acetaldehyde Hydrogenation on Birnessite. JACS Au, 2022, 2 (2), 328-334.

Wen, C. F.;  Zhou, M.;  Liu, P. F.;  Liu, Y.;  Wu, X.;  Mao, F.;  Dai, S.;  Xu, B.;  Wang, X. L.; Jiang, Z., ; Hu, P.; Yang, S.; Wang, H. F.; Yang, H. G., Highly Ethylene‐Selective Electrocatalytic CO₂ Reduction Enabled by Isolated Cu−S Motifs in Metal–Organic Framework Based Precatalysts. Angewandte Chemie International Edition, 2022, 61 (2), e202111700.

Wang, Z.-Q.;  Liu, H.-H.;  Wu, X.-P.;  Hu, P.; Gong, X.-Q., Hydride Generation on the Cu-Doped CeO2 (111) Surface and Its Role in CO₂ Hydrogenation Reactions. Catalysts, 2022, 12 (9), 963.

Fu, H. Q.;  Zhou, M.;  Liu, P. F.;  Liu, P.;  Yin, H.;  Sun, K. Z.;  Yang, H. G.;  Al-Mamun, M.;  Hu, P.; Wang, H.-F., Hydrogen Spillover-Bridged Volmer/Tafel Processes Enabling Ampere-Level Current Density Alkaline Hydrogen Evolution Reaction under Low Overpotential. Journal of the American Chemical Society, 2022, 144 (13), 6028-6039.

Bunting, R. J.;  Rice, P. S.;  Yao, Z.;  Thompson, J.; Hu, P., Understanding and Tackling the Activity and Selectivity Issues for Methane to Methanol Using Single Atom Alloys. Chemical Communications, 2022, 58 (69), 9622-9625.

Zhou, C.;  Zhao, J. Y.;  Liu, P. F.;  Chen, J.;  Dai, S.;  Yang, H. G.;  Hu, P.; Wang, H., Towards the Object-oriented Design of Active Hydrogen Evolution Catalysts on Single-Atom Alloys. Chemical science, 2021, 12 (31), 10634-10642.

Zhou, C.;  Hu, P.; Wang, H., Resolving the Two-Track Scaling Trend for Adsorbates on Rutile-Type Metal Oxides: New Descriptors for Adsorption Energies. Journal of Physical Chemistry C, 2021, 125 (42), 23162-23168.

Yuan, J.;  Li, S.;  Cheng, J.;  Guo, C.;  Shen, C.;  He, J.;  Yang, Y.;  Hu, P.;  Xu, J.; He, Y., Potential Role of Methanogens in Microbial Reductive Dechlorination of Organic Chlorinated Pollutants In Situ. Environmental science & technology, 2021, 55 (9), 5917-5928.

Yuan, H.;  Yang, H.;  Hu, P.; Wang, H., Origin of Water-Induced Deactivation of MnO₂-Based Catalyst for Room-Temperature NO Oxidation: A First-Principles Microkinetic Study. ACS Catalysis, 2021, 11 (12), 6835-6845.

Yao, Z.;  Zhao, J.;  Bunting, R. J.;  Zhao, C.;  Hu, P.; Wang, J., Quantitative Insights into the Reaction Mechanism for the Direct Synthesis of H₂O₂ over Transition Metals: Coverage-Dependent Microkinetic Modeling. ACS Catalysis, 2021, 11 (3), 1202-1221.

Xu, J.;  Cao, X.-M.; Hu, P., Perspective on Computational Reaction Prediction Using Machine Learning Methods in Heterogeneous Catalysis. Physical Chemistry Chemical Physics, 2021, 23 (19), 11155-11179.

Xu, J.;  Cao, X.-M.; Hu, P., Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials. Journal of chemical theory and computation, 2021, 17 (7), 4465-4476.

Xie, W.;  Xu, J.;  Ding, Y.; Hu, P., Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd (111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics. ACS Catalysis, 2021, 11 (7), 4094-4106.

Xie, W.; Hu, P., Influence of Surface Defects on Activity and Selectivity: A Quantitative Study of Structure Sensitivity of Pd Satalysts for Acetylene Hydrogenation. Catalysis Science & Technology, 2021, 11 (15), 5212-5222.

Wang, Z.; Hu, P., Rational Catalyst Design for CO Oxidation: A Gradient-Based Optimization Strategy. Catalysis Science & Technology, 2021, 11 (7), 2604-2615.

Tian, S.;  Peng, C.;  Dong, J.;  Xu, Q.;  Chen, Z.;  Zhai, D.;  Wang, Y.;  Gu, L.;  Hu, P.; Duan, H., High-Loading Single-Atomic-Site Silver Catalysts with An Ag₁–C₂N₁ Structure Showing Superior Performance for Epoxidation of Styrene. ACS Catalysis, 2021, 11 (9), 4946-4954.

Shiran Zhang, Y. L., Ziyun Wang, Yu Tang, Xing Huang, Stephen D. House, Hao Huang, Yan Zhou, Wenjie Shen, Judith Yang, Chengzhi Wang, Yongjie Zhao, Robert Schlögl, P. Hu, and Franklin Tao, Coordination Number-Dependent Complete Oxidation of Methane on NiO Catalysts. ACS Catalysis, 2021, 11 (15), 9837-9849.

Rice, P. S.;  Liu, Z.-P.; Hu, P., Hydrogen Coupling on Platinum Using Artificial Neural Network Potentials and DFT. Journal of Physical Chemistry Letters, 2021, 12 (43), 10637-10645.

Peng, C.;  Chen, J.;  Hu, P.; Wang, H., Molecular Adsorption Kinetics: Nonlinear Entropy–Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides. Journal of Physical Chemistry C, 2021, 125 (20), 10974-10982.

Ouyang, Y.;  Zhang, Y.;  Rice, P. S.;  Shi, L.;  Wang, J.; Hu, P., Electrochemical CO₂ Reduction: Water/Catalyst Interface Versus Polymer/Catalyst Interface. Journal of Materials Chemistry A, 2021, 9 (32), 17474-17480.

Lu, S.-M.;  Chen, J.-F.;  Peng, Y.-Y.;  Ma, W.;  Ma, H.;  Wang, H.-F.;  Hu, P.; Long, Y.-T., Understanding The Dynamic Potential Distribution at the Electrode Interface by Stochastic Collision Electrochemistry. Journal of the American Chemical Society, 2021, 143 (32), 12428-12432.

Liu, Y.;  Wang, L. J.;  Zhang, H.;  Yuan, H. Y.;  Zhang, Q.;  Gu, L.;  Wang, H. F.;  Hu, P.;  Liu, P. F.; Jiang, Z., Boosting Photocatalytic Water Oxidation over Bifunctional Rh⁰‐Rh³⁺ Sites. Angewandte Chemie International Edition, 2021, 60 (42), 22761-22768.

Li, X.;  Xu, Y.;  Greer, A. J.;  Yue, M.;  Ye, Z.;  McNeill, A.;  Li, C.;  Mills, A.;  Hu, P.; Hardacre, C., A Simple and Ligand‐Free Synthesis of Light and Durable Metal‐TiO₂ Polymer Films with Enhanced Photocatalytic Properties. Advanced Materials Interfaces, 2021, 8 (23), 2101241.

Lai, Z.;  Sun, N.;  Jin, J.;  Chen, J.;  Wang, H.; Hu, P., Resolving the Intricate Mechanism and Selectivity of Syngas Conversion on Reduced ZnCr₂O_x: A Quantitative Study from DFT and Microkinetic Simulations. ACS Catalysis, 2021, 11 (21), 12977-12988.

Lai, Z.;  Chen, J.;  Jia, M.;  Hu, P.; Wang, H., Universal Skeleton Feature of the Three-Dimensional Volcano Surface and the Thermodynamic Rule in Locating the Catalyst in Heterogeneous Catalysis. ACS Catalysis, 2021, 12 (1), 247-258.

Chen, J.;  Jia, M.;  Wang, J.;  Hu, P.; Wang, H., Breaking through the Peak Height Limit of the Volcano-Shaped Activity Curve for Metal Catalysts: Role of Distinct Surface Structures on Transition Metal Oxides. Journal of Physical Chemistry C, 2021, 126 (1), 183-191.

Chen, J.;  Jia, M.;  Lai, Z.;  Hu, P.; Wang, H., SSIA: A Sensitivity-Supervised Interlock Algorithm for High-Performance Microkinetic Solving. Journal of Chemical Physics, 2021, 154 (2), 024108.

Chen, J.;  Jia, M.;  Hu, P.; Wang, H., CATKINAS: A Large‐Scale Catalytic Microkinetic Analysis Software for Mechanism Auto‐Analysis and Catalyst Screening. Journal of Computational Chemistry, 2021, 42 (5), 379-391.

Chen, D.;  Lai, Z.;  Zhang, J.;  Chen, J.;  Hu, P.; Wang, H., Gold Segregation Improves Electrocatalytic Activity of Icosahedron Au@Pt Nanocluster: Insights from Machine Learning. Chinese Journal of Chemistry, 2021, 39 (11), 3029-3036.

Cao, X.-M.;  Zhou, H.;  Zhao, L.;  Chen, X.; Hu, P., Screening Performance of Methane Activation Over Atomically Dispersed Metal Catalysts on Defective Boron Nitride Monolayers: A Density Functional Theory Study. Chinese Chemical Letters, 2021, 32 (6), 1972-1976.

Bunting, R. J.;  Rice, P. S.;  Thompson, J.; Hu, P., Investigating the Innate

Selectivity Issues of Methane to Methanol: Consideration of an Aqueous Environment. Chemical science, 2021, 12 (12), 4443-4449.

Zhou, C.;  Zhang, B.;  Hu, P.; Wang, H., An Effective Structural Descriptor To Quantify the Reactivity of Lattice Oxygen in CeO₂ Subnano-Clusters. Physical Chemistry Chemical Physics, 2020, 22 (3), 1721-1726.

Zhou, C.;  Yuan, H.;  Hu, P.; Wang, H., A General Doping Rule: Rational Design of IR-Doped Catalysts for the Oxygen Evolution Reaction. Chemical Communications, 2020, 56 (96), 15201-15204.

Zhang, J.;  Wang, Z.;  Chen, W.;  Xiong, Y.;  Cheong, W.-C.;  Zheng, L.;  Yan, W.;  Gu, L.;  Chen, C.;  Peng, Q.;  Hu, P.;  Wang, D.; Li, Y., Tuning Polarity of Cu-O Bond in Heterogeneous Cu Catalyst to Promote Additive-Free Hydroboration of Alkynes. Chem, 2020, 6 (3), 725-737.

Zhang, J.;  Mao, Y.;  Zhang, J.;  Tian, J.;  Sullivan, M. B.;  Cao, X.-M.;  Zeng, Y.;  Li, F.; Hu, P., CO₂ Reforming of Ethanol: Density Functional Theory Calculations, Microkinetic Modeling, and Experimental Studies. ACS Catalysis, 2020, 10 (16), 9624-9633.

Zhang, J.;  Hu, P.; Wang, H., Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction. Journal of Physical Chemistry C, 2020, 124 (19), 10483-10494.

Zhang, J.;  Chen, J.;  Hu, P.; Wang, H., Identifying the Composition and Atomic Distribution of Pt-Au Bimetallic Nanoparticle with Machine Learning and Genetic Algorithm. Chinese Chemical Letters, 2020, 31 (3), 890-896.

Xu, J.;  Huang, H.; Hu, P., An Approach to Calculate the Free Energy Changes of Surface Reactions Using Free Energy Decomposition on Ab Initio Brute-Force Molecular Dynamics Trajectories. Physical Chemistry Chemical Physics, 2020, 22 (37), 21340-21349.

Wang, Z.;  Hu, P.; Ge, Q., Gas Surface Interaction and Surface Reactions. In Springer Handbook of Surface Science, Springer: 2020; pp 905-928.

Sun, X.;  Chen, J.; Hu, P., General Trends in Horiuti-Polanyi Mechanism vs Non-Horiuti-Polanyi Mechanism for Water Formation on Transition Metal Surfaces. Chinese Journal of Catalysis, 2020, 41 (2), 294-301.

Mao, Y.; Hu, P., Identification of the Active Sites and Mechanism for Partial Methane Oxidation to Methanol over Copper-Exchanged CHA Zeolites. Science China Chemistry, 2020, 63 (6), 850-859.

Ma, H.;  Chen, J.-F.;  Wang, H.-F.;  Hu, P.;  Ma, W.; Long, Y.-T., Exploring Dynamic Interactions of Single Nanoparticles at Interfaces for Surface-Confined Electrochemical Behavior and Size Measurement. Nature communications, 2020, 11 (1), 1-9.

Lou, Y.;  Cai, Y.;  Hu, W.;  Wang, L.;  Dai, Q.;  Zhan, W.;  Guo, Y.;  Hu, P.;  Cao, X.-M.; Liu, J., Identification of Active Area As Active Center for CO Oxidation over Single Au Atom Catalyst. ACS Catalysis, 2020, 10 (11), 6094-6101.

Li, Z.;  Chen, Y. J.;  Ji, S. F.;  Tang, Y.;  Chen, W. X.;  Li, A.;  Zhao, J.;  Xiong, Y.;  Wu, Y. E.;  Gong, Y.;  Yao, T.;  Liu, W.;  Zheng, L. R.;  Dong, J. C.;  Wang, Y.;  Zhuang, Z. B.;  Xing, W.;  He, C. T.;  Peng, C.;  Cheong, W. C.;  Li, Q. H.;  Zhang, M. L.;  Chen, Z.;  Fu, N. H.;  Gao, X.;  Zhu, W.;  Wan, J. W.;  Zhang, J.;  Gu, L.;  Wei, S. Q.;  Hu, P. J.;  Luo, J.;  Li, J.;  Chen, C.;  Peng, Q.;  Duan, X. F.;  Huang, Y.;  Chen, X. M.;  Wang, D. S.; Li, Y. D., Iridium Single-Atom Catalyst on Nitrogen-Doped Carbon for Formic Acid Oxidation Synthesized Using a General Host-Guest Strategy. Nature Chemistry, 2020, 12 (8), 764-772.

Hu, W.;  Shao, Z.-J.;  Cao, X.-M.; Hu, P., Multi Sites vs Single Site for Catalytic Combustion of Methane over Co₃O₄ (110): A First-Principles Kinetic Monte Carlo Study. Chinese Journal of Catalysis, 2020, 41 (9), 1369-1377.

Ding, Y.;  Xu, Y.;  Mao, Y.;  Wang, Z.; Hu, P., Achieving Rational Design of Alloy Catalysts Using a Descriptor Based on a Quantitative Structure–Energy Equation. Chemical Communications, 2020, 56 (21), 3214-3217.

Ding, Y.;  Shen, Y.;  Peng, C.;  Huang, M.; Hu, P., Unraveling the Photogenerated Electron Localization on the Defect-Free CH₃NH₃PbI₃(001) Surfaces: Understanding and Implications from a First-Principles Study. Journal of Physical Chemistry Letters, 2020, 11 (19), 8041-8047.

Chen, X.;  Wang, Z.;  Daly, H.;  Morgan, R.;  Manyar, H.;  Byrne, C.;  Walton, A. S.;  Taylor, S. F. R.;  Smith, M.;  Burch, R.;  Hu, P. J.; Hardacre, C., Hydrogenation of Benzoic Acid to Benzyl Alcohol over Pt/SnO₂. Applied Catalysis a-General, 2020, 593, 117420.

Cao, X.-M.;  Shao, Z.-J.; Hu, P., A Fast Species Redistribution Approach to Accelerate the Kinetic Monte Carlo Simulation for Heterogeneous Catalysis. Physical Chemistry Chemical Physics, 2020, 22 (14), 7348-7364.

Bunting, R. J.;  Thompson, J.; Hu, P., The Mechanism and Ligand Effects of Single Atom Rhodium Supported on ZSM-5 for the Selective Oxidation of Methane to Methanol. Physical Chemistry Chemical Physics, 2020, 22 (20), 11686-11694.

Zhang, L.;  Shao, Z.-J.;  Cao, X.-M.; Hu, P., Interface-tuned Selective Reductive Coupling of Nitroarenes to Aromatic Azo and Azoxy: A First-Principles-Based Microkinetics Study. Physical Chemistry Chemical Physics, 2019, 21 (23), 12555-12565.

Xu, J.;  Cao, X.-M.; Hu, P., Improved Prediction for the Methane Activation Mechanism on Rutile Metal Oxides by a Machine Learning Model with Geometrical Descriptors. Journal of Physical Chemistry C, 2019, 123 (47), 28802-28810.

Wang, Z.; Hu, P., Identifying the General Trend of Activity of Non-Stoichiometric Metal Oxide Phases for CO Oxidation on Pd (111). Science China Chemistry, 2019, 62 (6), 784-789.

Wang, D.;  Li, F.;  Chen, J.-F.;  Wang, H.-F.;  Cao, X.-M.;  Hu, P.; Gong, X.-Q., Computational Simulation of Trapped Charge Carriers in TiO₂ and Their Impacts on Photocatalytic Water Splitting. In Computational Photocatalysis: Modeling of Photophysics and Photochemistry at Interfaces, ACS Publications: 2019; pp 67-100.

Tang, Y.;  Wei, Y. C.;  Wang, Z. Y.;  Zhang, S. R.;  Li, Y. T.;  Nguyen, L.;  Li, Y. X.;  Zhou, Y.;  Shen, W. J.;  Tao, F. F.; Hu, P. J., Synergy of Single-Atom Ni₁ and Ru₁ Sites on CeO₂ for Dry Reforming of CH₄. Journal of the American Chemical Society, 2019, 141 (18), 7283-7293.

Sun, X.;  Wang, P.;  Shao, Z.;  Cao, X.; Hu, P., A First-Principles Microkinetic Study on the Hydrogenation of Carbon Dioxide over Cu (211) in the Presence of Water. Science China Chemistry, 2019, 62 (12), 1686-1697.

Shao, Z.-J.;  Zhang, L.;  Liu, H.;  Cao, X.-M.; Hu, P., Enhanced Interfacial H₂ Activation for Nitrostyrene Catalytic Hydrogenation over Rutile Titania-Supported Gold by Coadsorption: A First-Principles Microkinetic Simulation Study. ACS Catalysis, 2019, 9 (12), 11288-11301.

Rice, P. S.;  Mao, Y.;  Guo, C.; Hu, P., Interconversion of Hydrated Protons at the Interface between Liquid Water and Platinum. Physical Chemistry Chemical Physics, 2019, 21 (11), 5932-5940.

Rice, P. S.; Hu, P., Understanding Supported Noble Metal Catalysts Using First-Principles Calculations. Journal of Chemical Physics, 2019, 151 (18), 180902.

Jin, J.;  Chen, J.;  Wang, H.; Hu, P., Insight into Room-Temperature Catalytic Oxidation of NO by CrO₂(110): A DFT Study. Chinese Chemical Letters, 2019, 30 (3), 618-623.

Ji, X.-X.;  Wang, H.-F.; Hu, P.-J., First Principles Study Of Fenton Reaction Catalyzed by Feocl: Reaction Mechanism and Location of Active Site. Rare Metals, 2019, 38 (8), 783-792.

Guo, C.;  Mao, Y.;  Yao, Z.;  Chen, J.; Hu, P., Examination of the Key Issues in Microkinetics: CO Oxidation on Rh (111). Journal of Catalysis, 2019, 379, 52-59.

Dong, H.;  Zheng, Y.; Hu, P., DFT Study of Furfural Conversion on A Re/Pt Bimetallic Surface: Synergetic Effect on the Promotion of Hydrodeoxygenation. Physical Chemistry Chemical Physics, 2019, 21 (16), 8384-8393.

Dong, H.;  Zheng, Y.; Hu, P., A DFT Study of Direct Furfural Conversion to 2-Methylfuran on the Ru/Co₃O₄ Surface. Physical Chemistry Chemical Physics, 2019, 21 (3), 1597-1605.

Ding, Y.;  Xu, Y.;  Song, Y.;  Guo, C.; Hu, P., Quantitative Studies of the Coverage Effects on Microkinetic Simulations for NO Oxidation on Pt(111). Journal of Physical Chemistry C, 2019, 123 (45), 27594-27602.

Cheng, X.;  Wang, Z.;  Mao, Y.; Hu, P., Evidence of the O–Pd–O and Pd–O₄ Structure Units as Oxide Seeds and Their Origin on Pd(211): Revealing the Mechanism of Surface Oxide Formation. Physical Chemistry Chemical Physics, 2019, 21 (12), 6499-6505.

Chen, J.-F.;  Mao, Y.;  Wang, H.-F.; Hu, P., A Simple Method to Locate the Optimal Adsorption Energy for the Best Catalysts Directly. ACS Catalysis, 2019, 9 (3), 2633-2638.

Bunting, R. J.;  Cheng, X.;  Thompson, J.; Hu, P., Amorphous Surface Pdo_x and Its Activity toward Methane Combustion. ACS Catalysis, 2019, 9 (11), 10317-10323.

Zhang, L.;  Shao, Z.-J.;  Cao, X.-M.; Hu, P., Insights into Different Products of Nitrosobenzene and Nitrobenzene Hydrogenation on Pd(111) under Realistic Reaction Conditions. Journal of Physical Chemistry C, 2018, 122 (35), 20337-20350.

Yuan, H.;  Sun, N.;  Chen, J.;  Jin, J.;  Wang, H.; Hu, P., Insight into the NH₃-Assisted Selective Catalytic Reduction of NO on Β-MnO₂(110): Reaction Mechanism, Activity Descriptor, and Evolution from a Pristine State to a Steady State. ACS Catalysis, 2018, 8 (10), 9269-9279.

Yuan, H.;  Chen, J.;  Wang, H.; Hu, P., Activity Trend for Low-Concentration NO Oxidation at Room Temperature on Rutile-Type Metal Oxides. ACS Catalysis, 2018, 8 (11), 10864-10870.

Yuan, H.;  Chen, J.;  Guo, Y.;  Wang, H.; Hu, P., Insight into the Superior Catalytic Activity of MnO₂ for Low-Content NO Oxidation at Room Temperature. Journal of Physical Chemistry C, 2018, 122 (44), 25365-25373.

Yang, M.;  Yuan, H.;  Wang, H.; Hu, P., Insights into the Selective Catalytic Reduction Of NO by NH₃ over Mn₃O₄(110): A DFT Study Coupled with Microkinetic Analysis. Science China Chemistry, 2018, 61 (4), 457-467.

Xin, Y.;  Li, H.;  Zhang, N.;  Li, Q.;  Zhang, Z.;  Cao, X.;  Hu, P.;  Zheng, L.; Anderson, J. A., Molecular-Level Insight into Selective Catalytic Reduction of NO_x with NH₃ to N₂ over a Highly Efficient Bifunctional V-alpha-MnO_x Catalyst at Low Temperature. ACS Catalysis, 2018, 8 (6), 4937-4949.

Wang, Y. L.;  Jin, J. M.;  Li, Y. H.;  Wang, X. L.;  Zhang, B.;  Gong, X.;  Wang, H. F.;  Chen, A. P.;  Zheng, L. R.; Hu, P.; Yang, H.G., Ce_0.3Zr_0.7O_1.88N_0.12 Solid Solution as a Stable Photocatalyst for Visible Light Driven Water Splitting. Applied Catalysis B: Environmental, 2018, 224, 733-739.

Wang, Y.;  Zhao, L.;  Shi, L.;  Sheng, J.;  Zhang, W.;  Cao, X.-M.;  Hu, P.; Lu, A.-H., Methane Activation over a Boron Nitride Catalyst Driven by In Situ Formed Molecular Water. Catalysis Science & Technology, 2018, 8 (8), 2051-2055.

Wang, J.;  Wang, H.; Hu, P., Theoretical Insight into Methanol Steam Reforming on Indium Oxide with Different Coordination Environments. Science China Chemistry, 2018, 61 (3), 336-343.

Wang, D.;  Sheng, T.;  Chen, J.;  Wang, H.-F.; Hu, P., Identifying the Key Obstacle in Photocatalytic Oxygen Evolution on Rutile TiO₂. Nature Catalysis, 2018, 1 (4), 291-299.

Tian, S. B.;  Wang, Z. Y.;  Gong, W. B.;  Chen, W. X.;  Feng, Q. C.;  Wu, Q.;  Chen, C.;  Chen, C.;  Peng, Q.;  Gu, L.;  Zhao, H. J.;  Hu, P.;  Wang, D. S.; Li, Y. D., Temperature-Controlled Selectivity of Hydrogenation and Hydrodeoxygenation in the Conversion of Biomass Molecule by the Ru₁/mpg-C₃N₄ Catalyst. Journal of the American Chemical Society, 2018, 140 (36), 11161-11164.

Song, W.;  Shi, L.;  Gao, L.;  Hu, P.;  Mu, H.;  Xia, Z.;  Huang, J.; Su, J., [1,2,4] Triazolo [1,5-a] Pyridine as Building Blocks for Universal Host Materials for High-Performance Red, Green, Blue and White Phosphorescent Organic Light-Emitting Devices. ACS applied materials & interfaces, 2018, 10 (6), 5714-5722.

Peng, C.;  Chen, J.;  Wang, H.; Hu, P., First-principles Insight into the Degradation Mechanism of CH₃NH₃PbI₃ Perovskite: Light-Induced Defect Formation and Water Dissociation. Journal of Physical Chemistry C, 2018, 122 (48), 27340-27349.

Mao, Y.; Hu, P., Achieving Accuracy and Efficiency at the Same Time: A New Kinetic Monte Carlo Approach for Complicated Catalytic Systems. Science China Chemistry, 2018, 61 (12), 1479-1480.

Jin, J.;  Sun, N.;  Hu, W.;  Yuan, H.;  Wang, H.; Hu, P., Insight into Room-Temperature Catalytic Oxidation of Nitric Oxide By Cr₂O₃: A DFT Study. ACS Catalysis, 2018, 8 (6), 5415-5424.

Hu, W.;  Cao, X.-M.; Hu, P., DFT+ U Study on Catalysis by Co₃O₄: Influence of U Value and a Surface–Bulk Bi-U Strategy. Journal of Physical Chemistry C, 2018, 122 (34), 19593-19602.

Hu, M.;  Xu, Q.;  Jiang, Y.;  Mu, H.;  Gao, L.;  Hu, P.;  Huang, J.; Su, J., Bipolar Carbazole/Quinoxaline-Based Host Materials for Efficient Red PhOLEDs. Dyes and Pigments, 2018, 150, 185-192.

Guo, C.;  Wang, Z.;  Wang, D.;  Wang, H.-F.; Hu, P., First-Principles Determination of CO Adsorption and Desorption On Pt(111) in the Free Energy Landscape. Journal of Physical Chemistry C, 2018, 122 (37), 21478-21483.

Chen, Y.;  deGlee, B.;  Tang, Y.;  Wang, Z. Y.;  Zhao, B. T.;  Wei, Y. C.;  Zhang, L.;  Yoo, S.;  Pei, K.;  Kim, J. H.;  Ding, Y.;  Hu, P.;  Tao, F. F.; Liu, M. L., A Robust Fuel Cell Operated on Nearly Dry Methane at 500 Degrees C Enabled by Synergistic Thermal Catalysis and Electrocatalysis. Nature Energy, 2018, 3 (12), 1042-1050.

Zhao, G.;  Yang, F.;  Chen, Z.;  Liu, Q.;  Ji, Y.;  Zhang, Y.;  Niu, Z.;  Mao, J.;  Bao, X.; Hu, P.; Li, Y., Metal/Oxide Interfacial Effects on the Selective Oxidation of Primary Alcohols. Nature communications, 2017, 8 (1), 1-8.

Zhang, L.;  Cao, X.-M.; Hu, P., Insight into Chemoselectivity of Nitroarene Hydrogenation: A DFT-D3 Study of Nitroarene Adsorption on Metal Surfaces under the Realistic Reaction Conditions. Applied Surface Science, 2017, 392, 456-471.

Zhang, J.;  Peng, C.;  Wang, H.; Hu, P., Identifying the Role of Photogenerated Holes in Photocatalytic Methanol Dissociation on Rutile TiO₂(110). ACS Catalysis, 2017, 7 (4), 2374-2380.

Yang, B.;  Burch, R.;  Hardacre, C.;  Hu, P.; Hughes, P., Selective Hydrogenation of Acetylene over Cu (211), Ag (211) And Au (211): Horiuti–Polanyi Mechanism vs. Non-Horiuti–Polanyi Mechanism. Catalysis Science & Technology, 2017, 7 (7), 1508-1514.

Wang, Z.; Hu, P., A Rational Catalyst Design of CO Oxidation Using the Bonding Contribution Equation. Chemical Communications, 2017, 53 (58), 8106-8109.

Wang, Z.; Hu, P., Formulating the Bonding Contribution Equation in Heterogeneous Catalysis: A Quantitative Description between the Surface Structure and Adsorption Energy. Physical Chemistry Chemical Physics, 2017, 19 (7), 5063-5069.

Shi, Z. P.;  Nie, K. Q.;  Shao, Z. J.;  Gao, B. X.;  Lin, H. L.;  Zhang, H. B.;  Liu, B. L.;  Wang, Y. X.;  Zhang, Y. H.;  Sun, X. H.;  Cao, X. M.;  Hu, P.;  Gao, Q. S.; Tang, Y., Phosphorus-Mo₂C@Carbon Nanowires toward Efficient Electrochemical Hydrogen Evolution: Composition, Structural and Electronic Regulation. Energy & Environmental Science, 2017, 10 (5), 1262-1271.

Peng, C.;  Wang, J.;  Wang, H.; Hu, P., Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH₃NH₃PbI₃ Perovskite: Identification, Origin, asnd Implications. Nano Letters, 2017, 17 (12), 7724-7730.

Peng, C.;  Reid, G.;  Wang, H.; Hu, P., Perspective: Photocatalytic Reduction of CO₂ to Solar Fuels over Semiconductors. Journal of Chemical Physics, 2017, 147 (3), 030901.

Mao, Y.;  Wang, H. F.; Hu, P., Theory and Applications of Surface Micro‐Kinetics in the Rational Design of Catalysts Using Density Functional Theory Calculations. Wiley Interdisciplinary Reviews: Computational Molecular Science, 2017, 7 (6), e1321.

Hutchings, B. P.;  Crawford, D. E.;  Gao, L.;  Hu, P.; James, S. L., Feedback Kinetics in Mechanochemistry: the Importance of Cohesive States. Angewandte Chemie International Edition, 2017, 56 (48), 15252-15256.

Dai, Y.;  Chen, Z.;  Guo, Y.;  Lu, G.;  Zhao, Y.;  Wang, H.; Hu, P., Significant Enhancement of the Selectivity of Propylene Epoxidation for Propylene Oxide: A Molecular Oxygen Mechanism. Physical Chemistry Chemical Physics, 2017, 19 (36), 25129-25139.

Chen, Z.;  Mao, Y.;  Chen, J.;  Wang, H.;  Li, Y.; Hu, P., Understanding the Dual Active Sites of the Feo/Pt(111) Interface and Reaction Kinetics: Density Functional Theory Study on Methanol Oxidation to Formaldehyde. ACS Catalysis, 2017, 7 (7), 4281-4290.

Yang, B.;  Burch, R.;  Hardacre, C.;  Hu, P.; Hughes, P., Importance of Surface Carbide Formation on the Activity and Selectivity of Pd Surfaces in the Selective Hydrogenation of Acetylene. Surface Science, 2016, 646, 45-49.

Wang, H.-F.;  Wang, D.;  Liu, X.;  Guo, Y.-L.;  Lu, G.-Z.; Hu, P., Unexpected C–C Bond Cleavage Mechanism in Ethylene Combustion at Low Temperature: Origin and Implications. ACS Catalysis, 2016, 6 (8), 5393-5398.

Wang, D.;  Jiang, J.;  Wang, H.-F.; Hu, P., Revealing the Volcano-Shaped Activity Trend of Triiodide Reduction Reaction: A DFT Study Coupled with Microkinetic Analysis. ACS Catalysis, 2016, 6 (2), 733-741.

Sheng, T.;  Wang, D.;  Lin, W.-F.;  Hu, P.; Sun, S.-G., Insight into CO Activation over Cu(100) under Electrochemical Conditions. Electrochimica Acta, 2016, 190, 446-454.

Sheng, T.;  Qi, Y.-J.;  Lin, X.;  Hu, P.;  Sun, S.-G.; Lin, W.-F., Insights into the Mechanism of Nitrobenzene Reduction to Aniline over Pt Catalyst and the Significance of the Adsorption of Phenyl Group on Kinetics. Chemical engineering journal, 2016, 293, 337-344.

Peng, C.;  Wang, H.; Hu, P., Theoretical Insights into How the First C–C Bond Forms in the Methanol-To-Olefin Process Catalysed by HSAPO-34. Physical Chemistry Chemical Physics, 2016, 18 (21), 14495-14502.

Mao, Y.;  Wang, Z.;  Wang, H.-F.; Hu, P., Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NO_x by NH₃ over Cu-SAPO-34. ACS Catalysis, 2016, 6 (11), 7882-7891.

Lou, Y.;  Ma, J.;  Hu, W.;  Dai, Q.;  Wang, L.;  Zhan, W.;  Guo, Y.;  Cao, X.-M.;  Guo, Y.; Hu, P., Low-temperature Methane Combustion over Pd/H-ZSM-5: Active Pd Sites with Specific Electronic Properties Modulated by Acidic Sites of H-ZSM-5. ACS Catalysis, 2016, 6 (12), 8127-8139.

Lambert, C.;  Mao, Y.;  Zheng, Y.;  Tao, X.;  Hu, P.; Huang, M., Characterization of High-Performance Organic Dyes for Dye-Sensitized Solar Cell: A DFT/TDDFT Study. Canadian Journal of Chemistry, 2016, 94 (12), 1109-1118.

Hu, W.;  Lan, J.;  Guo, Y.;  Cao, X.-M.; Hu, P., Origin of Efficient Catalytic Combustion of Methane over Co₃O₄(110): Active Low-Coordination Lattice Oxygen and Cooperation of Multiple Active Sites. ACS Catalysis, 2016, 6 (8), 5508-5519.

He, S.;  Shao, Z. J.;  Shu, Y.;  Shi, Z.;  Cao, X. M.;  Gao, Q.;  Hu, P.; Tang, Y., Enhancing Metal–Support Interactions by Molybdenum Carbide: An Efficient Strategy toward the Chemoselective Hydrogenation of α, β‐Unsaturated Aldehydes. Chemistry–A European Journal, 2016, 22 (16), 5698-5704.

Gibson, G.;  Morgan, A.;  Hu, P.; Lin, W.-F., New Insights into Electrocatalytic Ozone Generation via Splitting of Water over PbO₂ Electrode: A DFT Study. Chemical Physics Letters, 2016, 654, 46-51.

Chen, J.-F.;  Mao, Y.;  Wang, H.-F.; Hu, P., Theoretical Study of Heteroatom Doping in Tuning the Catalytic Activity of Graphene for Triiodide Reduction. ACS Catalysis, 2016, 6 (10), 6804-6813.

Chen, J.-F.;  Mao, Y.;  Wang, H.-F.; Hu, P., Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis. ACS Catalysis, 2016, 6 (10), 7078-7087.

Wang, Z.;  Wang, H.-F.; Hu, P., Possibility of Designing Catalysts beyond the Traditional Volcano Curve: A Theoretical Framework for Multi-Phase Surfaces. Chemical science, 2015, 6 (10), 5703-5711.

Wang, Z.;  Liu, X.;  Rooney, D.; Hu, P., Elucidating the Mechanism and Active Site of the Cyclohexanol Dehydrogenation on Copper-Based Catalysts: A Density Functional Theory Study. Surface Science, 2015, 640, 181-189.

Wang, Z.; Hu, P., Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations. Topics in Catalysis, 2015, 58 (10), 633-643.

Wang, D.;  Wang, H.; Hu, P., Identifying the Distinct Features of Geometric Structures for Hole Trapping to Generate Radicals on Rutile Tio₂(110) in Photooxidation Using Density Functional Theory Calculations with Hybrid Functional. Physical Chemistry Chemical Physics, 2015, 17 (3), 1549-1555.

Tao, F. F.;  Shan, J.-j.;  Nguyen, L.;  Wang, Z.;  Zhang, S.;  Zhang, L.;  Wu, Z.;  Huang, W.;  Zeng, S.; Hu, P., Understanding Complete Oxidation of Methane on Spinel Oxides at a Molecular Level. Nature communications, 2015, 6 (1), 1-10.

Sun, X.;  Cao, X.; Hu, P., Theoretical Insight into the Selectivities of Copper-Catalyzing Heterogeneous Reduction of Carbon Dioxide. Science China Chemistry, 2015, 58 (4), 553-564.

Sheng, T.;  Lin, X.;  Chen, Z.-Y.;  Hu, P.;  Sun, S.-G.;  Chu, Y.-Q.;  Ma, C.-A.; Lin, W.-F., Methanol Electro-Oxidation on Platinum Modified Tungsten Carbides in Direct Methanol Fuel Cells: A DFT Study. Physical Chemistry Chemical Physics, 2015, 17 (38), 25235-25243.

Qian, L.;  Chen, J. F.;  Li, Y. H.;  Wu, L.;  Wang, H. F.;  Chen, A. P.;  Hu, P.;  Zheng, L. R.; Yang, H. G., Orange Zinc Germanate with Metallic Ge-Ge Bonds as a Chromophore‐Like Center for Visible‐Light‐Driven Water Splitting. Angewandte Chemie, 2015, 127 (39), 11629-11633.

Peng, C.;  Chen, J.;  Wang, H.; Hu, P., Density Functional Theory Study of Catalytic Methanation of CO₂ at the Ni/Ce_0.75Zr_0.25O₂ Interface. SCIENTIA SINICA Chimica, 2015, 45 (12), 1291-1298.

Mao, Y.;  Wang, H. F.; Hu, P., Theoretical Investigation of NH₃‐SCR Processes over Zeolites: A Review. International Journal of Quantum Chemistry, 2015, 115 (10), 618-630.

Mao, Y.;  Chen, J.;  Wang, H.; Hu, P., Catalyst Screening: Refinement of the Origin of the Volcano Curve and Its Implication in Heterogeneous Catalysis. Chinese Journal of Catalysis, 2015, 36 (9), 1596-1605.

Liu, B.;  Jin, J.;  Lin, X.;  Hardacre, C.;  Hu, P.;  Ma, C.; Lin, W., The Effects of Stepped Sites and Ruthenium Adatom Decoration on Methanol Dehydrogenation over Platinum-Based Catalyst Surfaces. Catalysis Today, 2015, 242, 230-239.

Li, Y. H.;  Liu, P. F.;  Pan, L. F.;  Wang, H. F.;  Yang, Z. Z.;  Zheng, L. R.;  Hu, P.;  Zhao, H. J.;  Gu, L.; Yang, H. G., Local Atomic Structure Modulations Activate Metal Oxide as Electrocatalyst for Hydrogen Evolution in Acidic Water. Nature communications, 2015, 6 (1), 1-7.

Jiang, H.;  Ren, D.;  Wang, H.;  Hu, Y.;  Guo, S.;  Yuan, H.;  Hu, P.;  Zhang, L.; Li, C., 2D monolayer MoS₂–Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage. Advanced materials, 2015, 27 (24), 3687-3695.

Zhang, J.;  Zhong, Z.;  Cao, X.-M.;  Hu, P.;  Sullivan, M. B.; Chen, L., Ethanol Steam Reforming on Rh Catalysts: Theoretical and Experimental Understanding. ACS Catalysis, 2014, 4 (2), 448-456.

Zhang, H.;  Lin, H.;  Wang, W.;  Zheng, Y.; Hu, P., Hydroprocessing of Waste Cooking Oil over A Dispersed Nano Catalyst: Kinetics Study and Temperature Effect. Applied Catalysis B: Environmental, 2014, 150, 238-248.

Yang, B.;  Burch, R.;  Hardacre, C.;  Hu, P.; Hughes, P., Selective Hydrogenation of Acetylene over Pd–Boron Catalysts: A Density Functional Theory Study. Journal of Physical Chemistry C, 2014, 118 (7), 3664-3671.

Yang, B.;  Burch, R.;  Hardacre, C.;  Hu, P.; Hughes, P., Mechanistic Study of 1, 3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations. Journal of Physical Chemistry C, 2014, 118 (3), 1560-1567.

Yang, B.;  Burch, R.;  Hardacre, C.;  Headdock, G.; Hu, P., Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis. ACS Catalysis, 2014, 4 (1), 182-186.

Yang, B.;  Burch, R.;  Hardacre, C.;  Headdock, G.; Hu, P., Correction to Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis. ACS Catalysis, 2014, 4 (3), 943-943.

Xing, J.;  Chen, J. F.;  Li, Y. H.;  Yuan, W. T.;  Zhou, Y.;  Zheng, L. R.;  Wang, H. F.;  Hu, P.;  Wang, Y.; Zhao, H. J., Stable Isolated Metal Atoms as Active Sites for Photocatalytic Hydrogen Evolution. Chemistry–A European Journal, 2014, 20 (8), 2138-2144.

Wang, Z.;  Cao, X.-M.;  Zhu, J.; Hu, P., Activity and Coke Formation of Nickel and Nickel Carbide in Dry Reforming: A Deactivation Scheme from Density Functional Theory. Journal of catalysis, 2014, 311, 469-480.

Sheng, T.;  Lin, W.-F.;  Hardacre, C.; Hu, P., Significance of β-Dehydrogenation in Ethanol Electro-Oxidation on Platinum Doped with Ru, Rh, Pd, Os and Ir. Physical Chemistry Chemical Physics, 2014, 16 (26), 13248-13254.

Sheng, T.;  Lin, W.-F.;  Hardacre, C.; Hu, P., Role of Water and Adsorbed Hydroxyls on Ethanol Electrochemistry on Pd: New Mechanism, Active Centers, and Energetics for Direct Ethanol Fuel Cell Running in Alkaline Medium. Journal of Physical Chemistry C, 2014, 118 (11), 5762-5772.

Lou, Y.;  Ma, J.;  Cao, X.;  Wang, L.;  Dai, Q.;  Zhao, Z.;  Cai, Y.;  Zhan, W.;  Guo, Y.; Hu, P.; Lu, G.; Guo. Y., Promoting Effects of In₂O₃ on Co₃O₄ for CO Oxidation: Tuning O₂ Activation and CO Adsorption Strength Simultaneously. ACS Catalysis, 2014, 4 (11), 4143-4152.

Lou, Y.;  Cao, X.-M.;  Lan, J.;  Wang, L.;  Dai, Q.;  Guo, Y.;  Ma, J.;  Zhao, Z.;  Guo, Y.; Hu, P.; Lu, G., Ultralow-Temperature CO Oxidation on an In₂O₃–Co₃O₄ Catalyst: A Strategy to Tune CO Adsorption Strength and Oxygen Activation Simultaneously. Chemical Communications, 2014, 50 (52), 6835-6838.

Liu, J.;  Cao, X.-M.; Hu, P., Density Functional Theory Study on the Activation of Molecular Oxygen on a Stepped Gold Surface in an Aqueous Environment: A New Approach for Simulating Reactions in Solution. Physical Chemistry Chemical Physics, 2014, 16 (9), 4176-4185.

Li, W.-K.;  Hu, P.;  Lu, G.; Gong, X.-Q., Density functional theory study of mixed-phase TiO2: heterostructures and electronic properties. Journal of molecular modeling, 2014, 20 (4), 1-7.

Jin, J.-M.;  Sheng, T.;  Lin, X.;  Kavanagh, R.;  Hamer, P.;  Hu, P.;  Hardacre, C.;  Martinez-Bonastre, A.;  Sharman, J.; Thompsett, D., The Origin of High Activity but Low CO₂ Selectivity on Binary Ptsn in the Direct Ethanol Fuel Cell. Physical Chemistry Chemical Physics, 2014, 16 (20), 9432-9440.

Gong, X.-Q.;  Yin, L.-L.;  Zhang, J.;  Wang, H.-F.;  Cao, X.-M.;  Lu, G.; Hu, P., Computational Simulation of Rare Earth Catalysis. In Advances in Chemical Engineering, Elsevier: 2014; Vol. 44, pp 1-60.

Zhang, B.;  Zhang, N. N.;  Chen, J. F.;  Hou, Y.;  Yang, S.;  Guo, J. W.;  Yang, X. H.;  Zhong, J. H.;  Wang, H. F.; Hu, P., Turning Indium Oxide into a Superior Electrocatalyst: Deterministic Heteroatoms. Scientific reports, 2013, 3 (1), 1-7.

Yang, B.;  Gong, X.-Q.;  Wang, H.-F.;  Cao, X.-M.;  Rooney, J. J.; Hu, P., Evidence to Challenge the Universality of the Horiuti–Polanyi Mechanism for Hydrogenation In Heterogeneous Catalysis: Origin And Trend of the Preference of a Non-Horiuti–Polanyi Mechanism. Journal of the American Chemical Society, 2013, 135 (40), 15244-15250.

Yang, B.;  Burch, R.;  Hardacre, C.;  Headdock, G.; Hu, P., Influence of Surface Structures, Subsurface Carbon and Hydrogen, and Surface Alloying on the Activity and Selectivity of Acetylene Hydrogenation on Pd Surfaces: A Density Functional Theory Study. Journal of Catalysis, 2013, 305, 264-276.

Xing, J.;  Jiang, H. B.;  Chen, J. F.;  Li, Y. H.;  Wu, L.;  Yang, S.;  Zheng, L. R.;  Wang, H. F.;  Hu, P.; Zhao, H. J., Active Sites on Hydrogen Evolution Photocatalyst. Journal of Materials Chemistry A, 2013, 1 (48), 15258-15264.

Wang, Z.;  Yang, B.;  Wang, Y.;  Zhao, Y.;  Cao, X.-M.; Hu, P., Identifying the Trend of Reactivity for Sp2 Materials: An Electron Delocalization Model from First Principles Calculations. Physical chemistry chemical physics, 2013, 15 (24), 9498-9502.

Wang, Y.;  Hu, P.; Ma, X., Mn Ion Dissolution from Mns: A Density Functional Theory Study. Physical Chemistry Chemical Physics, 2013, 15 (40), 17112-17117.

Morgan, A.;  Kavanagh, R.;  Lin, W.-F.;  Hardacre, C.; Hu, P., Electrooxidation of Methanol in an Alkaline Fuel Cell: Determination of The Nature of the Initial Adsorbate. Physical Chemistry Chemical Physics, 2013, 15 (46), 20170-20175.

Manyar, H. G.;  Yang, B.;  Daly, H.;  Moor, H.;  McMonagle, S.;  Tao, Y.;  Yadav, G. D.;  Goguet, A.;  Hu, P.; Hardacre, C., Selective Hydrogenation of α,β‐Unsaturated Aldehydes and Ketones using Novel Manganese Oxide and Platinum Supported on Manganese Oxide Octahedral Molecular Sieves as Catalysts. ChemCatChem, 2013, 5 (2), 506-512.

Manyar, H. G.;  Morgan, R.;  Morgan, K.;  Yang, B.;  Hu, P.;  Szlachetko, J.;  Sá, J.; Hardacre, C., High Energy Resolution Fluorescence Detection XANES–an In Situ Method to Study the Interaction of Adsorbed Molecules with Metal Catalysts in the Liquid Phase. Catalysis Science & Technology, 2013, 3 (6), 1497-1500.

Liu, B.;  Jin, J.;  Hardacre, C.;  Hu, P.; Lin, W., Combined Studies of DFT Atomistic Modelling and In Situ Ftir Spectroscopy on Surface Oxidants and Co Oxidation at Ru Electrodes. Journal of Electroanalytical Chemistry, 2013, 688, 216-223.

Hou, Y.;  Wang, D.;  Yang, X. H.;  Fang, W. Q.;  Zhang, B.;  Wang, H. F.;  Lu, G. Z.;  Hu, P.;  Zhao, H. J.; Yang, H. G., Rational Screening Low-Cost Counter Electrodes for Dye-Sensitized Solar Cells. Nature communications, 2013, 4 (1), 1-8.

Hang Li, Y.;  Xing, J.;  Jia Chen, Z.;  Li, Z.;  Tian, F.;  Rong Zheng, L.;  Feng Wang, H.;  Hu, P.;  Jun Zhao, H.; Gui Yang, H., Unidirectional Suppression of Hydrogen Oxidation on Oxidized Platinum Clusters. Nature communications, 2013, 4 (1), 1-7.

Yang, B.;  Cao, X.-M.;  Gong, X.-Q.; Hu, P., A Density Functional Theory Study of Hydrogen Dissociation and Diffusion at the Perimeter Sites of Au/TiO₂. Physical Chemistry Chemical Physics, 2012, 14 (11), 3741-3745.

Yang, B.;  Burch, R.;  Hardacre, C.;  Headdock, G.; Hu, P., Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation. ACS Catalysis, 2012, 2 (6), 1027-1032.

Xu, Y.;  Rahman, N. A.;  Othman, R.;  Hu, P.; Huang, M., Computational Identification of Self‐Inhibitory Peptides from Envelope Proteins. Proteins: Structure, Function, and Bioinformatics, 2012, 80 (9), 2154-2168.

Xing, J.;  Wang, H. F.;  Yang, C.;  Wang, D.;  Zhao, H. J.;  Lu, G. Z.;  Hu, P.; Yang, H. G., Ceria Foam with Atomically Thin Single‐Crystal Walls. Angewandte Chemie, 2012, 124 (15), 3671-3675.

Wang, H. F.;  Kavanagh, R.;  Guo, Y. L.;  Guo, Y.;  Lu, G. Z.; Hu, P., Structural Origin: Water Deactivates Metal Oxides to CO Oxidation and Promotes Low‐Temperature CO Oxidation with Metals. Angewandte Chemie International Edition, 2012, 51 (27), 6657-6661.

Wang, H.-F.;  Li, H.-Y.;  Gong, X.-Q.;  Guo, Y.-L.;  Lu, G.-Z.; Hu, P., Oxygen Vacancy Formation in CeO₂ and Ce_1−xZr_xO₂ Solid Solutions: Electron Localization, Electrostatic Potential and Structural Relaxation. Physical Chemistry Chemical Physics, 2012, 14 (48), 16521-16535.

Wang, H.-F.;  Kavanagh, R.;  Guo, Y.-L.;  Guo, Y.;  Lu, G.; Hu, P., Origin of Extraordinarily High Catalytic Activity of Co₃O₄ and Its Morphological Chemistry for CO Oxidation at Low Temperature. Journal of catalysis, 2012, 296, 110-119.

Kavanagh, R.;  Cao, X. M.;  Lin, W. F.;  Hardacre, C.; Hu, P., Origin of Low CO₂ Selectivity on Platinum in the Direct Ethanol Fuel Cell. Angewandte Chemie International Edition, 2012, 51 (7), 1572-1575.

Kavanagh, R.;  Cao, X.-M.;  Lin, W.;  Hardacre, C.; Hu, P., Acetaldehyde Production in the Direct Ethanol Fuel Cell: Mechanistic Elucidationby Density Functional Theory. Journal of Physical Chemistry C, 2012, 116 (12), 7185-7188.

Chen, F.;  Liu, D.;  Zhang, J.;  Hu, P.;  Gong, X.-Q.; Lu, G., A DFT+ U Study of the Lattice Oxygen Reactivity toward Direct CO Oxidation on the CeO₂(111) and (110) Surfaces. Physical Chemistry Chemical Physics, 2012, 14 (48), 16573-16580.

Cao, X.-M.;  Burch, R.;  Hardacre, C.; Hu, P., Density Functional Theory Study on the Cleavage Mechanism of the Carbonyl Bond in Amides on Flat and Stepped Ru Surfaces: Hydrogen-Induced or Direct C–O Bond Breaking? Journal of Physical Chemistry C, 2012, 116 (35), 18713-18721.

Zhang, J.;  Cao, X.-M.;  Hu, P.;  Zhong, Z.;  Borgna, A.; Wu, P., Density Functional Theory Studies of Ethanol Decomposition on Rh (211). Journal of Physical Chemistry C, 2011, 115 (45), 22429-22437.

Yu, L.;  Pan, X.;  Cao, X.;  Hu, P.; Bao, X., Oxygen Reduction Reaction Mechanism on Nitrogen-Doped Graphene: A Density Functional Theory Study. Journal of Catalysis, 2011, 282 (1), 183-190.

Yang, B.;  Wang, D.;  Gong, X.-Q.; Hu, P., Acrolein Hydrogenation on Pt (211) and Au (211) Surfaces: A Density Functional Theory Study. Physical Chemistry Chemical Physics, 2011, 13 (47), 21146-21152.

Wang, Y.;  Hu, P.; Ma, X., Oxygen Reduction Reaction on Metal-Terminated MnCr₂O₄ Nano-Octahedron Catalyzing Mns Dissolution in an Austenitic Stainless Steel. Journal of Physical Chemistry C, 2011, 115 (10), 4127-4133.

Li, H.-Y.;  Wang, H.-F.;  Guo, Y.-L.;  Lu, G.-Z.; Hu, P., Exchange between Sub-Surface and Surface Oxygen Vacancies on CeO₂(111): A New Surface Diffusion Mechanism. Chemical communications, 2011, 47 (21), 6105-6107.

Deng, D.;  Yu, L.;  Pan, X.;  Wang, S.;  Chen, X.;  Hu, P.;  Sun, L.; Bao, X., Size Effect of Graphene on Electrocatalytic Activation of Oxygen. Chemical communications, 2011, 47 (36), 10016-10018.

Cheng, J.; Hu, P., Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis. Angewandte Chemie International Edition, 2011, 123 (33), 7792-7796.

Chen, Y.;  Wang, H.;  Burch, R.;  Hardacre, C.; Hu, P., New Insight into Mechanisms in Water-Gas-Shift Reaction on Au/CeO₂(111): A Density Functional Theory and Kinetic Study. Faraday Discussions, 2011, 152, 121-133.

Cao, X.-M.;  Burch, R.;  Hardacre, C.; Hu, P., Reaction Mechanisms of Crotonaldehyde Hydrogenation on Pt(111): Density Functional Theory and Microkinetic Modeling. Journal of Physical Chemistry C, 2011, 115 (40), 19819-19827.

Cao, X.-M.;  Burch, R.;  Hardacre, C.; Hu, P., An Understanding of Chemoselective Hydrogenation on Crotonaldehyde over Pt (111) in the Free Energy Landscape: The Microkinetics Study Based on First-Principles Calculations. Catalysis today, 2011, 165 (1), 71-79.

Burch, R.;  Paun, C.;  Cao, X.-M.;  Crawford, P.;  Goodrich, P.;  Hardacre, C.;  Hu, P.;  McLaughlin, L.;  Sá, J.; Thompson, J., Catalytic Hydrogenation of Tertiary Amides at Low Temperatures and Pressures Using Bimetallic Pt/Re-Based Catalysts. Journal of catalysis, 2011, 283 (1), 89-97.

Zheng, S.;  Wang, Y.;  Zhang, B.;  Zhu, Y.;  Liu, C.;  Hu, P.; Ma, X., Identification of MnCr₂O₄ Nano-Octahedron in Catalysing Pitting Corrosion of Austenitic Stainless Steels. Acta Materialia, 2010, 58 (15), 5070-5085.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., Some Understanding of Fischer–Tropsch Synthesis from Density Functional Theory Calculations. Topics in Catalysis, 2010, 53 (5), 326-337.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., Density Functional Theory Study of Iron and Cobalt Carbides for Fischer−Tropsch Synthesis. Journal of Physical Chemistry C, 2010, 114 (2), 1085-1093.

Wang, H. F.;  Guo, Y. L.;  Lu, G. Z.; Hu, P., Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of κ‐Ce₂Zr₂O₈. Angewandte Chemie International Edition, 2009, 48 (44), 8289-8292.

Wang, H.-F.;  Guo, Y.-L.;  Lu, G.; Hu, P., NO Oxidation on Platinum Group Metals Oxides: First Principles Calculations Combined with Microkinetic Analysis. Journal of Physical Chemistry C, 2009, 113 (43), 18746-18752.

Wang, H.-F.;  Gong, X.-Q.;  Guo, Y.-L.;  Guo, Y.;  Lu, G. Z.; Hu, P., A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO₂: Electrostatic Interaction and Structural Relaxation. Journal of Physical Chemistry C, 2009, 113 (23), 10229-10232.

Wang, H.-F.;  Gong, X.-Q.;  Guo, Y.-L.;  Guo, Y.;  Lu, G.; Hu, P., Structure and Catalytic Activity of Gold in Low-Temperature CO Oxidation. Journal of Physical Chemistry C, 2009, 113 (15), 6124-6131.

Wang, H.;  Guo, Y.;  Lu, G.; Hu, P., An Understanding and Implications of the Coverage of Surface Free Sites in Heterogeneous Catalysis. Journal of chemical physics, 2009, 130 (22), 224701.

Liu, L.-M.;  Crawford, P.; Hu, P., The Interaction Between Adsorbed OH and O₂ on TiO₂ Surfaces. Progress in Surface Science, 2009, 84 (5-6), 155-176.

Li, H.-Y.;  Wang, H.-F.;  Gong, X.-Q.;  Guo, Y.-L.;  Guo, Y.;  Lu, G.; Hu, P., Multiple Configurations of the Two Excess 4f Electrons on Defective CeO₂(111): Origin and Implications. Physical Review B, 2009, 79 (19), 193401.

Crawford, P.;  McAllister, B.; Hu, P., Insights into the Staggered Nature of Hydrogenation Reactivity over the 4d Transition Metals. Journal of Physical Chemistry C, 2009, 113 (13), 5222-5227.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., An Energy Descriptor to Quantify Methane Selectivity in Fischer−Tropsch Synthesis: A Density Functional Theory Study. Journal of Physical Chemistry C, 2009, 113 (20), 8858-8863.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., A DFT Study of the Transition Metal Promotion Effect on Ethylene Chemisorption on Co (0001). Surface science, 2009, 603 (17), 2752-2758.

Li, H.-Y.;  Guo, Y.-L.;  Guo, Y.;  Lu, G.-Z.; Hu, P., C–H Bond Activation over Metal Oxides: A New Insight into the Dissociation Kinetics from Density Functional Theory. Journal of chemical physics, 2008, 128 (5), 051101.

Crawford, P.;  Burch, R.;  Hardacre, C.;  Hindle, K.;  Hu, P.; Rooney, D., The Energetics of Tetrahydrocarbazole Aromatization over Pd (111): A Computational Analysis. Journal of chemical physics, 2008, 128 (10), 03B604.

Cheng, J.;  Song, T.;  Hu, P.;  Lok, C. M.;  Ellis, P.; French, S., A Density Functional Theory Study of the α-Olefin Selectivity in Fischer–Tropsch Synthesis. Journal of catalysis, 2008, 255 (1), 20-28.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., A First-Principles Study of Oxygenates on Co Surfaces In Fischer−Tropsch Synthesis. Journal of Physical Chemistry C, 2008, 112 (25), 9464-9473.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., A DFT Study of the Chain Growth Probability in Fischer–Tropsch Synthesis. Journal of Catalysis, 2008, 257 (1), 221-228.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., Chain Growth Mechanism in Fischer−Tropsch Synthesis: A DFT Study of C−C Coupling over Ru, Fe, Rh, and Re Surfaces. Journal of Physical Chemistry C, 2008, 112 (15), 6082-6086.

Cheng, J.;  Hu, P.;  Ellis, P.;  French, S.;  Kelly, G.; Lok, C. M., Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis. Journal of Physical Chemistry C, 2008, 112 (5), 1308-1311.

Cheng, J.; Hu, P., Utilization of the Three-Dimensional Volcano Surface to Understand the Chemistry of Multiphase Systems in Heterogeneous Catalysis. Journal of the American Chemical Society, 2008, 130 (33), 10868-10869.

Cheng, J.;  Gong, X.-Q.;  Hu, P.;  Lok, C. M.;  Ellis, P.; French, S., A Quantitative Determination of Reaction Mechanisms from Density Functional Theory Calculations: Fischer–Tropsch Synthesis on Flat And Stepped Cobalt Surfaces. Journal of Catalysis, 2008, 254 (2), 285-295.

Chen, Y.;  Hu, P.;  Lee, M.-H.; Wang, H., Au on (111) and (110) Surfaces of CeO₂: A Density-Functional Theory Study. Surface Science, 2008, 602 (10), 1736-1741.

Chen, Y.;  Cheng, J.;  Hu, P.; Wang, H., Examining the Redox and Formate Mechanisms for Water–Gas Shift Reaction on Au/CeO₂ Using Density Functional Theory. Surface science, 2008, 602 (17), 2828-2834.

Song, T.; Hu, P., Insight into the Adsorption Competition and the Relationship between Dissociation and Association Reactions on Ammonia Synthesis. Journal of chemical physics, 2007, 127 (23), 234706.

Novakova, E. K.;  McLaughlin, L.;  Burch, R.;  Crawford, P.;  Griffin, K.;  Hardacre, C.;  Hu, P.; Rooney, D. W., Palladium-Catalyzed Liquid-Phase Hydrogenation/ Hydrogenolysis of Disulfides. Journal of Catalysis, 2007, 249 (1), 93-101.

Hindle, K.;  Burch, R.;  Crawford, P.;  Hardacre, C.;  Hu, P.;  Kalirai, B.; Rooney, D., Dramatic Liquid-Phase Dehydrogenation Rate Enhancements Using Gas-Phase Hydrogen Acceptors. Journal of Catalysis, 2007, 251 (2), 338-344.

Goguet, A.;  Burch, R.;  Chen, Y.;  Hardacre, C.;  Hu, P.;  Joyner, R.;  Meunier, F.;  Mun, B.;  Thompsett, D.; Tibiletti, D., Deactivation Mechanism of a Au/Cezro₄ Catalyst During a Low-Temperature Water Gas Shift Reaction. Journal of Physical Chemistry C, 2007, 111 (45), 16927-16933.

Crawford, P.; Hu, P., The Dissociation of Molecularly Adsorbed CO and CN over the 4d Transition Metals: A Universal Relationship between the Reaction Barriers and the Reaction Enthalpies. Surface science, 2007, 601 (2), 341-345.

Crawford, P.; Hu, P., Trends in C–O and C–N Bond Formations over Transition Metal Surfaces: An Insight into Kinetic Sensitivity in Catalytic Reactions. Journal of chemical physics, 2007, 126 (19), 194706.

Crawford, P.;  Burch, R.;  Hardacre, C.;  Hindle, K.;  Hu, P.;  Kalirai, B.; Rooney, D., Understanding the Dehydrogenation Mechanism of Tetrahydrocarbazole over Palladium Using a Combined Experimental and Density Functional Theory Approach. Journal of Physical Chemistry C, 2007, 111 (17), 6434-6439.

Chen, Y.;  Crawford, P.; Hu, P., Recent Advances in Understanding CO Oxidation on Gold Nanoparticles Using Density Functional Theory. Catalysis letters, 2007, 119 (1), 21-28.

Song, T.; Hu, P., Insight into the Solvent Effect: A Density Functional Theory Study of Cisplatin Hydrolysis. Journal of chemical physics, 2006, 125 (9), 091101.

Liu, L.;  McAllister, B.;  Ye, H.; Hu, P., Identifying an O₂ Supply Pathway In CO Oxidation on Au/TiO₂(110): A Density Functional Theory Study on the Intrinsic Role of Water. Journal of the American Chemical Society, 2006, 128 (12), 4017-4022.

Crawford, P.; Hu, P., Molecular Heterogeneous Catalysis. A Conceptual and Computational Approach. Herausgegeben von Rutger A. van Santen und Matthew Neurock. Angewandte Chemie, 2006, 46 (3), 325-327. 

Crawford, P.; Hu, P., Reactivity of the 4d Transition Metals toward N Hydrogenation and NH Dissociation: A DFT-Based HSAB Analysis. Journal of Physical Chemistry B, 2006, 110 (9), 4157-4161.

Crawford, P.; Hu, P., The Importance of Hydrogen’s Potential-Energy Surface and the Strength of the Forming R–H Bond in Surface Hydrogenation Reactions. Journal of chemical physics, 2006, 124 (4), 044705.

Crawford, P.; Hu, P., Importance of Electronegativity Differences and Surface Structure in Molecular Dissociation Reactions at Transition Metal Surfaces. Journal of Physical Chemistry B, 2006, 110 (49), 24929-24935.

Tibiletti, D.;  Amieiro-Fonseca, A.;  Burch, R.;  Chen, Y.;  Fisher, J.;  Goguet, A.;  Hardacre, C.;  Hu, P.; Thompsett, D., DFT and In Situ EXAFS Investigation of Gold/Ceria−Zirconia Low-Temperature Water Gas Shift Catalysts: Identification of the Nature of the Active Form of Gold. Journal of Physical Chemistry B, 2005, 109 (47), 22553-22559.

McAllister, B.; Hu, P., A Density Functional Theory Study of Sulfur Poisoning. Journal of chemical physics, 2005, 122 (8), 084709.

Gong, X.-Q.;  Raval, R.; Hu, P., CH_x Hydrogenation on Co(0001): A Density Functional Theory Study. Journal of chemical physics, 2005, 122 (2), 024711.

Mukerji, R. J.;  Bolina, A. S.;  Brown, W. A.;  Liu, Z.-P.; Hu, P., The Temperature Dependence of the Adsorption of NO on Pt {211}: A RAIRS and DFT Investigation. Journal of Physical Chemistry B, 2004, 108 (1), 289-296.

Liu, Z.-P.; Hu, P., CO Oxidation and NO Reduction on Metal Surfaces: Density Functional Theory Investigations. Topics in catalysis, 2004, 28 (1), 71-78.

Gong, X.-Q.;  Raval, R.; Hu, P., A Density Functional Theory Study on the Water Formation at High Coverages and the Water Effect in the Fischer–Tropsch Synthesis. Molecular Physics, 2004, 102 (9-10), 993-1000.

Gong, X.-Q.;  Raval, R.; Hu, P., General Insight into CO Oxidation: A Density Functional Theory Study of the Reaction Mechanism on Platinum Oxides. Physical review letters, 2004, 93 (10), 106104.

Gong, X.-Q.;  Raval, R.; Hu, P., CO Dissociation and O Removal on Co (0001): A Density Functional Theory Study. Surface science, 2004, 562 (1-3), 247-256.

Gong, X.-Q.;  Liu, Z.-P.;  Raval, R.; Hu, P., A Systematic Study of CO Oxidation on Metals and Metal Oxides: Density Functional Theory Calculations. Journal of the American Chemical Society, 2004, 126 (1), 8-9.

Burch, R.;  Daniells, S.; Hu, P., The Mechanism of N₂O Formation via the (NO)₂ Dimer: A Density Functional Theory Study. Journal of chemical physics, 2004, 121 (6), 2737-2745.

Burch, R.;  Daniells, S.;  Breen, J.; Hu, P., The Effect of H₂ and the Presence of hot-O (ads) During the Decomposition of N₂O on Platinum. Catalysis letters, 2004, 94 (1), 103-108.

Burch, R.;  Daniells, S.;  Breen, J.; Hu, P., A Combined Transient and Computational Study of The Dissociation of N₂O on Platinum Catalysts. Journal of Catalysis, 2004, 224 (2), 252-260.

Armstrong, E.;  Brown, R.;  Sekwale, M.;  Fletcher, N.;  Gong, X.-Q.; Hu, P., The Unexpected Preference for the fac-Isomer with the Tris(5-ester-substituted-2,2‘-bipyridine) Complexes of Ruthenium (II). Inorganic chemistry, 2004, 43 (5), 1714-1722.

Michaelides, A.;  Liu, Z.-P.;  Zhang, C.;  Alavi, A.;  King, D. A.; Hu, P., Identification of General Linear Relationships between Activation Energies and Enthalpy Changes for Dissociation Reactions at Surfaces. Journal of the American Chemical Society, 2003, 125 (13), 3704-3705.

Michaelides, A.;  Hu, P.;  Lee, M.-H.;  Alavi, A.; King, D., Resolution of an Ancient Surface Science Anomaly: Work Function Change Induced by N Adsorption on W{100}. Physical review letters, 2003, 90 (24), 246103.

Liu, Z.-P.;  Hu, P.; Lee, M.-H., Insight into Association Reactions on Metal Surfaces: Density-Functional Theory Studies of Hydrogenation Reactions on Rh (111). Journal of chemical physics, 2003, 119 (12), 6282-6289.

Liu, Z.-P.; Hu, P., General Rules for Predicting Where a Catalytic Reaction Should Occur on Metal Surfaces: A Density Functional Theory Study of C−H and C−O Bond Breaking/Making on Flat, Stepped, and Kinked Metal Surfaces. Journal of the American Chemical Society, 2003, 125 (7), 1958-1967.

Liu, Z.-P.;  Gong, X.-Q.;  Kohanoff, J.;  Sanchez, C.; Hu, P., Catalytic Role of Metal Oxides in Gold-Based Catalysts: A First Principles Study of CO Oxidation on TiO₂ Supported Au. Physical review letters, 2003, 91 (26), 266102.

Gong, X.-Q.;  Hu, P.; Raval, R., The Catalytic Role of Water in CO Oxidation. Journal of chemical physics, 2003, 119 (12), 6324-6334.

Zhang, C. J.; Hu, P., Methane Transformation to Carbon and Hydrogen On Pd(100): Pathways and Energetics from Density Functional Theory Calculations. Journal of chemical physics, 2002, 116 (1), 322-327.

Zhang, C.;  Lynch, M.; Hu, P., A Density Functional Theory Study of Stepwise Addition Reactions in Ammonia Synthesis on Ru(0001). Surface science, 2002, 496 (3), 221-230.

Zhang, C.; Hu, P., The Possibility of Single C–H Bond Activation in CH₄ on a MoO₃-Supported Pt Catalyst: A Density Functional Theory Study. Journal of chemical physics, 2002, 116 (10), 4281-4285.

Liu, Z.-P.;  Hu, P.; Alavi, A., Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold. Journal of the American Chemical Society, 2002, 124 (49), 14770-14779.

Liu, Z.-P.; Hu, P., A Density Functional Theory Study on the Active Center of Fe-Only Hydrogenase: Characterization And Electronic Structure of the Redox States. Journal of the American Chemical Society, 2002, 124 (18), 5175-5182.

Liu, Z.-P.; Hu, P., Mechanism of H₂ Metabolism on Fe-Only Hydrogenases. Journal of chemical physics, 2002, 117 (18), 8177-8180.

Liu, Z.-P.; Hu, P., A New Insight into Fischer−Tropsch Synthesis. Journal of the American Chemical Society, 2002, 124 (39), 11568-11569.

Burch, R.;  Daniells, S.; Hu, P., N₂O and NO₂ Formation on Pt (111): A Density Functional Theory Study. Journal of chemical physics, 2002, 117 (6), 2902-2908.

Burch, R.;  Attard, G.;  Daniells, S.;  Jenkins, D.;  Breen, J.; Hu, P., Low-Temperature Catalytic Decomposition of N₂O on Platinum and Bismuth-Modified Platinum: Identification of Active Sites. Chemical communications, 2002,  (22), 2738-2739.

Baxter, R.; Hu, P., Insight into Why the Langmuir–Hinshelwood Mechanism Is Generally Preferred. Journal of chemical physics, 2002, 116 (11), 4379-4381.

Zhang, C.;  Liu, Z.-P.; Hu, P., Stepwise Addition Reactions in Ammonia Synthesis: A First Principles Study. Journal of Chemical Physics, 2001, 115 (2), 609-611.

Zhang, C.;  Hu, P.; Alavi, A., Insight into Electron-Mediated Reaction Mechanisms: Catalytic CO Oxidation on a Ruthenium Surface. Journal of Chemical Physics, 2001, 114 (18), 8113-8118.

Zhang, C.; Hu, P., A First Principles Study of Methanol Decomposition on Pd(111): Mechanisms for O–H Bond Scission and C–O Bond Scission. Journal of Chemical Physics, 2001, 115 (15), 7182-7186.

Zhang, C.; Hu, P., CO Oxidation on Pd(100) and Pd(111): A Comparative Study of Reaction Pathways and Reactivity at Low and Medium Coverages. Journal of the American Chemical Society, 2001, 123 (6), 1166-1172.

Zhang, C.;  Baxter, R.;  Hu, P.;  Alavi, A.; Lee, M.-H., A Density Functional Theory Study of Carbon Monoxide Oxidation on The Cu₃Pt(111) Alloy Surface: Comparison with the Reactions on Pt(111) and Cu(111). Journal of Chemical Physics, 2001, 115 (11), 5272-5277.

Michaelides, A.; Hu, P., The Valency Effect on Reaction Pathways in Heterogeneous Catalysis: Insight from Density Functional Theory Calculations. In Theoretical Aspects of Heterogeneous Catalysis, Springer: 2001; pp 199-215.

Michaelides, A.; Hu, P., A Density Functional Theory Study of The Reaction of C+O, C+N, and C+H on Close Packed Metal Surfaces. Journal of Chemical Physics, 2001, 114 (13), 5792-5795.

Michaelides, A.; Hu, P., Softened C–H Modes of Adsorbed Methyl and Their Implications for Dehydrogenation: An Ab Initio Study. Journal of Chemical Physics, 2001, 114 (6), 2523-2526.

Michaelides, A.; Hu, P., Hydrogenation of S to H₂S on Pt(111): A First-Principles Study. Journal of Chemical Physics, 2001, 115 (18), 8570-8574.

Michaelides, A.; Hu, P., A Density Functional Theory Study of Hydroxyl and the Intermediate in the Water Formation Reaction on Pt. Journal of Chemical Physics, 2001, 114 (1), 513-519.

Michaelides, A.; Hu, P., Catalytic Water Formation on Platinum: A First-Principles Study. Journal of the American Chemical Society, 2001, 123 (18), 4235-4242.

Liu, Z.-P.;  Hu, P.; Alavi, A., Mechanism for the High Reactivity of CO Oxidation on a Ruthenium–Oxide. Journal of Chemical Physics, 2001, 114 (13), 5956-5957.

Liu, Z.-P.; Hu, P., An Insight into Alkali Promotion: A Density Functional Theory Study of CO Dissociation on K/Rh(111). Journal of the American Chemical Society, 2001, 123 (50), 12596-12604.

Liu, Z.-P.; Hu, P., General Trends in the Barriers of Catalytic Reactions on Transition Metal Surfaces. Journal of Chemical Physics, 2001, 115 (11), 4977-4980.

Liu, Z.-P.; Hu, P., General Trends in CO Dissociation on Transition Metal Surfaces. Journal of Chemical Physics, 2001, 114 (19), 8244-8247.

Zhang, C.;  Hu, P.; Alavi, A., A Density Functional Theory Study of CO Oxidation on Ru(0001) at Low Coverage. Journal of Chemical Physics, 2000, 112 (23), 10564-10570.

Zhang, C.; Hu, P., Why Must Oxygen Atoms Be Activated from Hollow Sites to Bridge Sites in Catalytic CO Oxidation? Journal of the American Chemical Society, 2000, 122 (9), 2134-2135.

Michaelides, A.; Hu, P., Insight into Microscopic Reaction Pathways in Heterogeneous Catalysis. Journal of the American Chemical Society, 2000, 122 (40), 9866-9867.

Michaelides, A.; Hu, P., A First Principles Study of CH₃ Dehydrogenation on Ni(111). Journal of Chemical Physics, 2000, 112 (18), 8120-8125.

Michaelides, A.; Hu, P., A Density Functional Theory Study of CH₂ and H Adsorption on Ni (111). Journal of Chemical Physics, 2000, 112 (13), 6006-6014.

McClenaghan, N. D.;  Hu, P.; Hardacre, C., A Density Functional Theory Study of the Surface Relaxation and Reactivity of Cu₂O(100). Surface science, 2000, 464 (2-3), 223-232.

Lynch, M.; Hu, P., A Density Functional Theory Study of CO and Atomic Oxygen Chemisorption on Pt (111). Surface Science, 2000, 458 (1-3), 1-14.

Zhang, C.;  Hu, P.; Lee, M.-H., A Density Functional Theory Study on the Interaction between Chemisorbed CO and S on Rh(111). Surface science, 1999, 432 (3), 305-315.

Zhang, C.;  Hu, P.; Alavi, A., A General Mechanism for CO Oxidation on Close-Packed Transition Metal Surfaces. Journal of the American Chemical Society, 1999, 121 (34), 7931-7932.

Michaelides, A.;  Hu, P.; Alavi, A., Physical Origin of the High Reactivity of Subsurface Hydrogen in Catalytic Hydrogenation. Journal of chemical physics, 1999, 111 (4), 1343-1345.

Michaelides, A.; Hu, P., Methyl Chemisorption on Ni(111) and C-H-M Multicentre Bonding: A Density Functional Theory Study. Surface science, 1999, 437 (3), 362-376.

Michaelides, A.;  Alavi, A.; Hu, P., Physical Origin of the High Reactivity of Subsurface Hydrogen in Heterogeneous Catalysis. Journal of Chemical Physics, 1999, 111, 1343-1345.

Bleakley, K.; Hu, P., A Density Functional Theory Study of the Interaction between CO and O on a Pt Surface: CO/Pt(111), O/Pt(111), and CO/O/Pt(111). Journal of the American Chemical Society, 1999, 121 (33), 7644-7652.

Alavi, A.;  Hu, P.;  Deutsch, T.;  Silvestrelli, P. L.; Hutter, J., CO Oxidation on Pt(111): an Ab Initio Density Functional Theory Study. Physical Review Letters, 1998, 80 (16), 3650.

Hu, P.;  King, D.;  Crampin, S.;  Lee, M.-H.; Payne, M., Ab Initio Diffusional Potential Energy Surface for CO Chemisorption on Pd {110} at High Coverage: Coupled Translation and Rotation. Journal of chemical physics, 1997, 107 (19), 8103-8109.

Ge, Q.;  Hu, P.;  King, D.;  Lee, M.-H.;  White, J.; Payne, M., Site Symmetry Dependence of Repulsive Interactions between Chemisorbed Oxygen Atoms on Pt {100}-(1× 1). Journal of chemical physics, 1997, 106 (3), 1210-1215.

Kaukasoina, P.;  Lindroos, M.;  Hu, P.;  King, D.; Barnes, C., Full Structure Determination of an Alkali-Metal/CO Coadsorption Phase for Co {101¯ 0}-c (2× 2)-(K+ CO). Physical Review B, 1995, 51 (23), 17063-17067.

Hu, P.;  King, D.;  Lee, M.-H.; Payne, M., Orbital Mixing in CO Chemisorption on Transition Metal Surfaces. Chemical Physics Letters, 1995, 246 (1-2), 73-78.

Bessent, M.;  Hu, P.;  Wander, A.; King, D., Buckled Layer Structure for Atomic Adsorption on W{100}: The (2×2) R45° Nitrogen Structure from ATLEED. Surface science, 1995, 325 (3), 272-278.

Hu, P.;  King, D.;  Crampin, S.;  Lee, M.-H.; Payne, M., Gradient corrections in density functional theory calculations for surfaces: Co on Pd {110}. Chemical physics letters, 1994, 230 (6), 501-506.

Hu, P.; King, D., Cluster LEED: A Very Fast Method for Surface-Structure Determination. Physical Review B, 1994, 49 (4), 2791.

Wander, A.;  Hu, P.; King, D., Ambiguities in Adsorbate Site Assignment from Vibrational Frequencies. A TLEED Structural Study of (2×1) CO-Pd (110). Chemical physics letters, 1993, 201 (5-6), 393-398.

Hu, P.;  Wander, A.;  de la Garza, L. M.;  Bessent, M.; King, D., An Adsorbate-Stabilised Vacancy Structure for Cu on W {100}: A Surface Alloy. Surface Science Letters, 1993, 286 (1-2), L542-L546.

Hu, P.; King, D., Viewing LEED Patterns as Electron Holograms. Applied surface science, 1993, 70, 396-401.

Hu, P.; King, D., Comment on the Blocking Model for Auger Emission Intensity Maps from Surface Structures. Journal of Physical Chemistry, 1993, 97 (28), 7379-7380.

Masuda, T.;  Barnes, C.;  Hu, P.; King, D., Frenkel-Kontorova Domain-Wall Phase Transitions in an Adsorbed Layer: Potassium on Co {101̄0}. Surface science, 1992, 276 (1-3), 122-138.       

Hu, P.; King, D., Multiple-Scattering Effects in Electron Holographic Images. Physical Review B, 1992, 46 (20), 13615.

Hu, P.; King, D., A Direct Inversion Method for Surface Structure Determination from LEED Intensities. Nature, 1992, 360, 655-658.

Hu, P.;  Barnes, C.; King, D., Dominance of Short-Range-Order Effects in Low-Energy Electron-Diffraction Intensity Spectra. Physical Review B, 1992, 45 (23), 13595.

Hu, P.; King, D., Holographic Images of Iodine Atoms on a Silver Surface from Electron Emission Patterns. Nature, 1991, 353, 831-833.

Hu, P.;  de la Garza, L. M.;  Raval, R.; King, D., A LEED Structural Study of the CO Induced Reconstruction of Pd {110} Evidence for a Missing Row Structure. Surface science, 1991, 249 (1-3), 1-7.