P. Hu

发表

Hydroprocessing of waste cooking oil over a dispersed nano catalyst: Kinetics study and temperature effect

Ying Zheng, Hongfei Lin, Hongfei Lin, 2014 .

A first principles study of CH3 dehydrogenation on Ni(111)

A. Michaelides, P. Hu, 2000 .

Methyl chemisorption on Ni(111) and C-H-M multicentre bonding : a density functional theory study

A. Michaelides, P. Hu, 1999 .

Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111)

Zhipan Liu, P. Hu, M. H. Lee, 2003 .

Understanding supported noble metal catalysts using first-principles calculations.

P. Hu, Peter S. Rice, 2019, The Journal of chemical physics.

CO oxidation on Pt(111): An ab initio density functional theory study

Ali Alavi, Thierry Deutsch, Jürg Hutter, 1998 .

Theoretical insight into methanol steam reforming on indium oxide with different coordination environments

Jinglin Wang, P. Hu, Haifeng Wang, 2018, Science China Chemistry.

Formulating the bonding contribution equation in heterogeneous catalysis: a quantitative description between the surface structure and adsorption energy.

P. Hu, Ziyun Wang, 2017, Physical chemistry chemical physics : PCCP.

A LEED STRUCTURAL STUDY OF THE CO INDUCED RECONSTRUCTION OF PD(110) - EVIDENCE FOR A MISSING ROW STRUCTURE

D. King, P. Hu, R. Raval, 1991 .

A study on the holographic transfrom for electron diffraction from surfaces

D. King, P. Hu, C. Barnes, 1991 .

A direct inversion method for surface structure determination from LEED intensities

D. King, P. Hu, 1992, Nature.

Ambiguities in adsorbate site assignment from vibrational frequencies. A TLEED structural study of (2 X 1)COPd(110)

D. King, P. Hu, A. Wander, 1993 .

An understanding of chemoselective hydrogenation on crotonaldehyde over Pt(111) in the free energy landscape: The microkinetics study based on first-principles calculations

Xiao-Ming Cao, Christopher Hardacre, C. Hardacre, 2011 .

A fast species redistribution approach to accelerate the kinetic Monte Carlo simulation for heterogeneous catalysis.

P. Hu, Xiaoming Cao, Zhengjiang Shao, 2020, Physical chemistry chemical physics : PCCP.

Multi sites vs single site for catalytic combustion of methane over Co3O4(110): A first-principles kinetic Monte Carlo study

P. Hu, Xiaoming Cao, Zhengjiang Shao, 2020, Chinese Journal of Catalysis.

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)

P. Hu, K. Bleakley, K. Bleakley, 1999 .

Theory and applications of surface micro-kinetics in the rational design of catalysts using DFT calculations

Yu Mao, P. Hu, Haifeng Wang, 2018 .

Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations

Yu Mao, P. Hu, Haifeng Wang, 2017 .

Why must oxygen atoms be activated from hollow sites to bridge sites in catalytic CO oxidation

P. Hu, Cj Zhang, 2000 .

CO oxidation on Pd(100) and Pd(111): a comparative study of reaction pathways and reactivity at low and medium coverages.

P. Hu, C. J. Zhang, C. J. Zhang, 2001, Journal of the American Chemical Society.

Stable isolated metal atoms as active sites for photocatalytic hydrogen evolution.

Yun Wang, Huijun Zhao, H. Yang, 2014, Chemistry.

Maximizing the localized relaxation: the origin of the outstanding oxygen storage capacity of kappa-Ce2Zr2O8.

G. Lu, P. Hu, Yanglong Guo, 2009, Angewandte Chemie.

Insights into the selective catalytic reduction of NO by NH3 over Mn3O4(110): a DFT study coupled with microkinetic analysis

P. Hu, Haifeng Wang, Haiyang Yuan, 2018, Science China Chemistry.

A new insight into Fischer-Tropsch synthesis.

Zhipan Liu, P. Hu, 2002, Journal of the American Chemical Society.

Understanding the Dual Active Sites of the FeO/Pt(111) Interface and Reaction Kinetics: Density Functional Theory Study on Methanol Oxidation to Formaldehyde

Yadong Li, Yu Mao, P. Hu, 2017 .

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.

C. Hardacre, P. Hu, D. Thompsett, 2005, The journal of physical chemistry. B.

A density functional theory study on the active center of Fe-only hydrogenase: characterization and electronic structure of the redox states.

Zhipan Liu, P. Hu, 2002, Journal of the American Chemical Society.

Molecular-Level Insight into Selective Catalytic 1 Reduction of NO x with NH 3 to N 2 over Highly 2 Efficient Bifunctional V a-MnO x Catalyst at Low 3 Temperature 4

James A. Anderson, Lirong Zheng, Ying Xin, 2018 .

Significant enhancement of the selectivity of propylene epoxidation for propylene oxide: a molecular oxygen mechanism.

G. Lu, P. Hu, Yanglong Guo, 2017, Physical chemistry chemical physics : PCCP.

Tuning Polarity of Cu-O Bond in Heterogeneous Cu Catalyst to Promote Additive-free Hydroboration of Alkynes

L. Gu, Yadong Li, Dingsheng Wang, 2020, Chem.

Facet-Dependent Catalytic Activity of Platinum Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells

Xiao Hua Yang, Huijun Zhao, D. Wang, 2013, Scientific Reports.

Theoretical insight into the selectivities of copper-catalyzing heterogeneous reduction of carbon dioxide

P. Hu, Xiaoming Cao, Xitong Sun, 2015, Science China Chemistry.

NO Oxidation on Platinum Group Metals Oxides: First Principles Calculations Combined with Microkinetic Analysis

G. Lu, P. Hu, Yanglong Guo, 2009 .

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.

P. Hu, Xiaoming Cao, Jialong Liu, 2014, Physical chemistry chemical physics : PCCP.

General trends in the barriers of catalytic reactions on transition metal surfaces

Zhipan Liu, P. Hu, 2001 .

CO2 Reforming of Ethanol: Density Functional Theory Calculations, Microkinetic Modeling, and Experimental Studies

Jia Zhang, Fanxing Li, Junshe Zhang, 2020 .

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.

Zhipan Liu, P. Hu, 2003, Journal of the American Chemical Society.

Turning Indium Oxide into a Superior Electrocatalyst: Deterministic Heteroatoms

Xiao Hua Yang, B. Zhang, Huijun Zhao, 2013, Scientific Reports.

Mechanism for the high reactivity of CO oxidation on a ruthenium–oxide

A. Alavi, Zhipan Liu, P. Hu, 2001 .

Hydrogen Spillover-Bridged Volmer/Tafel Processes Enabling Ampere-Level Current Density Alkaline Hydrogen Evolution Reaction under Low Overpotential.

Peng Liu, M. Al-Mamun, H. Yin, 2022, Journal of the American Chemical Society.

Phosphorus-Mo2C@carbon nanowires toward efficient electrochemical hydrogen evolution: composition, structural and electronic regulation

Xuhui Sun, Yi Tang, Yahong Zhang, 2017 .

Temperature-Controlled Selectivity of Hydrogenation and Hydrodeoxygenation in the Conversion of Biomass Molecule by the Ru1/mpg-C3N4 Catalyst.

Yadong Li, Dingsheng Wang, Huijun Zhao, 2018, Journal of the American Chemical Society.

Ce0.3Zr0.7O1.88N0.12 solid solution as a stable photocatalyst for visible light driven water splitting

H. Yang, X. Wang, P. Hu, 2018 .

Ceria foam with atomically thin single-crystal walls.

Huijun Zhao, H. Yang, G. Lu, 2012, Angewandte Chemie.

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

P. Hu, Haifeng Wang, Haiyang Yuan, 2018, ACS Catalysis.

Identification of MnCr2O4 nano-octahedron in catalysing pitting corrosion of austenitic stainless steels

Shijian Zheng, Xiuliang Ma, P. Hu, 2010 .

Ordered Porous Nitrogen-Doped Carbon Matrix with Atomically Dispersed Cobalt Sites as an Efficient Catalyst for Dehydrogenation and Transfer Hydrogenation of N-Heterocycles.

C. Chen, Yadong Li, Dingsheng Wang, 2018, Angewandte Chemie.

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.

Yu Mao, P. Hu, Ziyun Wang, 2019, Physical chemistry chemical physics : PCCP.

Breaking through the Peak Height Limit of the Volcano-Shaped Activity Curve for Metal Catalysts: Role of Distinct Surface Structures on Transition Metal Oxides

Jinglin Wang, P. Hu, Haifeng Wang, 2021, The Journal of Physical Chemistry C.

Buckled layer structure for atomic adsorption on W{100}: the (√2 × √2)R45° nitrogen structure from ATLEED

D. King, P. Hu, A. Wander, 1995 .

An adsorbate-stabilised vacancy structure for Cu on W?100?: A surface alloy

D. King, P. Hu, A. Wander, 1993 .

The Effect of H2 and the Presence of hot-O(ads) During the Decomposition of N2O on Platinum

P. Hu, R. Burch, J. Breen, 2004 .

Promoting Effects of In2O3 on Co3O4 for CO Oxidation: Tuning O2 Activation and CO Adsorption Strength Simultaneously

G. Lu, P. Hu, Yang Lou, 2014 .

Correction to Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis

C. Hardacre, P. Hu, R. Burch, 2014 .

Ultralow-temperature CO oxidation on an In2O3-Co3O4 catalyst: a strategy to tune CO adsorption strength and oxygen activation simultaneously.

G. Lu, P. Hu, Yang Lou, 2014, Chemical communications.

Insight into electron-mediated reaction mechanisms: Catalytic CO oxidation on a ruthenium surface

A. Alavi, P. Hu, C. J. Zhang, 2001 .

A density functional theory study of CO oxidation on Ru(0001) at low coverage

A. Alavi, P. Hu, C. J. Zhang, 2000 .

Perspective: Photocatalytic reduction of CO2 to solar fuels over semiconductors.

P. Hu, C. Peng, Haifeng Wang, 2017, The Journal of chemical physics.

Universal Skeleton Feature of the Three-Dimensional Volcano Surface and the Thermodynamic Rule in Locating the Catalyst in Heterogeneous Catalysis

P. Hu, Haifeng Wang, Jianfu Chen, 2021, ACS Catalysis.

Multiple configurations of the two excess 4f electrons on defective CeO2(111): Origin and implications

Xue-qing Gong, G. Lu, P. Hu, 2009 .

Feedback Kinetics in Mechanochemistry: The Importance of Cohesive States.

S. James, P. Hu, Lei Gao, 2017, Angewandte Chemie.

Density Functional Theory Study of Iron and Cobalt Carbides for Fischer-Tropsch Synthesis

Jun Cheng, P. Hu, C. Lok, 2010 .

A systematic study of CO oxidation on metals and metal oxides: density functional theory calculations.

Xue-qing Gong, Zhipan Liu, P. Hu, 2004, Journal of the American Chemical Society.

Acrolein hydrogenation on Pt(211) and Au(211) surfaces: a density functional theory study.

Xue-qing Gong, Bo Yang, Dong Wang, 2011, Physical chemistry chemical physics : PCCP.

Reaction mechanisms of crotonaldehyde hydrogenation on Pt(111): Density functional theory and microkinetic modeling

C. Hardacre, P. Hu, R. Burch, 2011 .

High energy resolution fluorescence detection XANES – an in situ method to study the interaction of adsorbed molecules with metal catalysts in the liquid phase

J. Szlachetko, Bo Yang, C. Hardacre, 2013 .

An insight into alkali promotion: a density functional theory study of CO dissociation on K/Rh(111).

P. Hu, Z. P. Liu, 2001, Journal of the American Chemical Society.

Molecular Heterogeneous Catalysis. A Conceptual and Computational Approach. Edited by Rutger A. van Santen and Matthew Neurock.

P. Hu, P. Crawford, 2007 .

Examining the redox and formate mechanisms for water-gas shift reaction on Au/CeO2 using density functional theory

Jun Cheng, P. Hu, Y. Chen, 2008 .

Low-temperature catalytic decomposition of N2O on platinum and bismuth-modified platinum: identification of active sites.

P. Hu, R. Burch, G. Attard, 2002, Chemical communications.

Dispersed Nickel Boosts Catalysis by Copper in CO2 Hydrogenation

Xue-qing Gong, B. Gates, F. Xiao, 2020 .

Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation

A. Alavi, A. Michaelides, P. Hu, 1999 .

Insight into room-temperature catalytic oxidation of NO by CrO2(110): A DFT study

P. Hu, Haifeng Wang, Jianfu Chen, 2019, Chinese Chemical Letters.

Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations.

Bo Yang, P. Hu, Yifang Zhao, 2013, Physical chemistry chemical physics : PCCP.

Molecular-Level Insight into Selective Catalytic Reduction of NOx with NH3 to N2 over a Highly Efficient Bifunctional Va-MnOx Catalyst at Low Temperature

James A. Anderson, Lirong Zheng, Ying Xin, 2018 .

Computational Simulation of Trapped Charge Carriers in TiO2 and Their Impacts on Photocatalytic Water Splitting

Xue-qing Gong, Dong Wang, P. Hu, 2019, ACS Symposium Series.

New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): a density functional theory and kinetic study.

C. Hardacre, P. Hu, R. Burch, 2011, Faraday discussions.

Orange Zinc Germanate with Metallic Ge-Ge Bonds as a Chromophore-Like Center for Visible-Light-Driven Water Splitting.

H. Yang, P. Hu, L. Zheng, 2015, Angewandte Chemie.

Dramatic liquid-phase dehydrogenation rate enhancements using gas-phase hydrogen acceptors

D. Rooney, C. Hardacre, P. Hu, 2007 .

Insights into the mechanism of Nitrobenzene reduction to aniline over Pt catalyst and the significance of the adsorption of phenyl group on kinetics

Shigang Sun, P. Hu, Tian Sheng, 2016 .

A retrievable and highly selective fluorescent probe for monitoring dihydrogen phosphate ions based on a naphthalimide framework.

Limin Wang, Gang Zou, P. Hu, 2013, Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy.

Catalytic hydrogenation of tertiary amides at low temperatures and pressures using bimetallic Pt/Re-based catalysts

P. Goodrich, C. Hardacre, Jacinto Sá, 2011 .

Origin of the Increase of Activity and Selectivity of Nickel Doped by Au, Ag, and Cu for Acetylene Hydrogenation

Bo Yang, C. Hardacre, P. Hu, 2012 .

Molecular Heterogeneous Catalysis. A Conceptual and Computational Approach. Herausgegeben von Rutger A. van Santen und Matthew Neurock.

P. Hu, Peijun Hu, Paul Crawford, 2007 .

Enhancing Metal-Support Interactions by Molybdenum Carbide: An Efficient Strategy toward the Chemoselective Hydrogenation of α,β-Unsaturated Aldehydes.

Qingsheng Gao, P. Hu, Yi Tang, 2016, Chemistry.

Selective Hydrogenation of α,β‐Unsaturated Aldehydes and Ketones using Novel Manganese Oxide and Platinum Supported on Manganese Oxide Octahedral Molecular Sieves as Catalysts

G. Yadav, Bo Yang, C. Hardacre, 2013 .

Some Understanding of Fischer–Tropsch Synthesis from Density Functional Theory Calculations

Jun Cheng, P. Hu, C. Lok, 2010 .

Insight into chemoselectivity of nitroarene hydrogenation: A DFT-D3 study of nitroarene adsorption on metal surfaces under the realistic reaction conditions

P. Hu, Lidong Zhang, Xiaoming Cao, 2017 .

Enhanced Interfacial H2 Activation for Nitrostyrene Catalytic Hydrogenation over Rutile Titania-Supported Gold by Coadsorption: A First-Principles Microkinetic Simulation Study

Huihui Liu, P. Hu, Lidong Zhang, 2019, ACS Catalysis.

Interface-tuned selective reductive coupling of nitroarenes to aromatic azo and azoxy: a first-principles-based microkinetics study.

P. Hu, Lidong Zhang, Xiaoming Cao, 2019, Physical chemistry chemical physics : PCCP.

Hydrogenation of benzoic acid to benzyl alcohol over Pt/SnO2

C. Hardacre, P. Hu, H. Daly, 2020, Applied Catalysis A: General.

Mn ion dissolution from MnS: a density functional theory study.

X. Ma, P. Hu, Y. J. Wang, 2013, Physical chemistry chemical physics : PCCP.

Understanding the dehydrogenation mechanism of tetrahydrocarbazole over palladium using a combined experimental and density functional theory approach

D. Rooney, C. Hardacre, P. Hu, 2007 .

2D Monolayer MoS2–Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage

Yanjie Hu, Shaojun Guo, Ling Zhang, 2015, Advanced materials.

The surface structure of a c(2 × 2) potassium overlay er on Co{ 101̄0}

D. King, P. Hu, C. Barnes, 1991 .

The termination and multilayer relaxation at the Co{1010} surface

D. King, M. Lindroos, P. Hu, 1990 .

DFT study of furfural conversion on a Re/Pt bimetallic surface: synergetic effect on the promotion of hydrodeoxygenation.

P. Hu, He Dong, Ying Zheng, 2019, Physical chemistry chemical physics : PCCP.

CATKINAS: A large‐scale catalytic microkinetic analysis software for mechanism auto‐analysis and catalyst screening

Haifeng Wang, Jianfu Chen, Menglei Jia, 2020, J. Comput. Chem..

Low-Temperature Methane Combustion over Pd/H-ZSM-5: Active Pd Sites with Specific Electronic Properties Modulated by Acidic Sites of H-ZSM-5

G. Lu, P. Hu, Yang Lou, 2016 .

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.

Xue-qing Gong, P. Hu, J. Rooney, 2013, Journal of the American Chemical Society.

The catalytic role of water in CO oxidation

Xue-qing Gong, P. Hu, R. Raval, 2003 .

Trends in C-O and C-N bond formations over transition metal surfaces: an insight into kinetic sensitivity in catalytic reactions.

P. Hu, P. Crawford, Peijun Hu, 2007, The Journal of chemical physics.

Interconversion of hydrated protons at the interface between liquid water and platinum.

Yu Mao, P. Hu, Chenxi Guo, 2019, Physical chemistry chemical physics : PCCP.

Activity and coke formation of nickel and nickel carbide in dry reforming: A deactivation scheme from density functional theory

Xiao-Ming Cao, P. Hu, Jing-Yan Zhu, 2014 .

Synergy of Single-Atom Ni1 and Ru1 Sites on CeO2 for Dry Reforming of CH4.

F. Tao, Yixiao Li, Yuting Li, 2019, Journal of the American Chemical Society.

Organic−Inorganic-Hybrid-Derived Molybdenum Carbide Nanoladders: Impacts of Surface Oxidation for Hydrogen Evolution Reaction

Xuhui Sun, Yi Tang, Yahong Zhang, 2018 .

Understanding complete oxidation of methane on spinel oxides at a molecular level

F. Tao, Zili Wu, Weixin Huang, 2015, Nature Communications.

Origin of Efficient Catalytic Combustion of Methane over Co3O4(110): Active Low-Coordination Lattice Oxygen and Cooperation of Multiple Active Sites

P. Hu, Yun Guo, Xiaoming Cao, 2016 .

Density Functional Theory Studies of Ethanol Decomposition on Rh(211)

Jia Zhang, Ping Wu, A. Borgna, 2011 .

Understanding catalytic reactions over zeolites: A density functional theory study of selective catalytic reduction of NOX by NH3 over Cu-SAPO-34

Yu Mao, P. Hu, Haifeng Wang, 2016 .

Theoretical investigation of NH3‐SCR processes over zeolites: A review

Yu Mao, P. Hu, Haifeng Wang, 2015 .

Catalytic role of gold in gold-based catalysts: a density functional theory study on the CO oxidation on gold.

Ali Alavi, Zhi-Pan Liu, P Hu, 2002, Journal of the American Chemical Society.

Oxygen vacancy formation in CeO2 and Ce(1-x)Zr(x)O2 solid solutions: electron localization, electrostatic potential and structural relaxation.

Xue-qing Gong, G. Lu, P. Hu, 2012, Physical chemistry chemical physics : PCCP.

A DFT+U study of the lattice oxygen reactivity toward direct CO oxidation on the CeO2(111) and (110) surfaces.

Xue-qing Gong, G. Lu, P. Hu, 2012, Physical chemistry chemical physics : PCCP.

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

Bo Yang, C. Hardacre, P. Hu, 2013 .

Computational Simulation of Rare Earth Catalysis

Xue-qing Gong, G. Lu, P. Hu, 2014 .

[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.

P. Hu, Zhenyuan Xia, Jinhai Huang, 2018, ACS applied materials & interfaces.

Selective hydrogenation of acetylene over Cu(211), Ag(211) and Au(211): Horiuti–Polanyi mechanism vs. non-Horiuti–Polanyi mechanism

Bo Yang, C. Hardacre, P. Hu, 2017 .

Importance of surface carbide formation on the activity and selectivity of Pd surfaces in the selective hydrogenation of acetylene

Bo Yang, C. Hardacre, P. Hu, 2016 .

Selective Hydrogenation of Acetylene over Pd-Boron Catalysts: A Density Functional Theory Study

Bo Yang, C. Hardacre, P. Hu, 2014 .

Au on (111) and (110) surfaces of CeO2: A density-functional theory study

Ming-Hsien Lee, P. Hu, Y. Chen, 2008 .

CO Oxidation and NO Reduction on Metal Surfaces: Density Functional Theory Investigations

Zhipan Liu, P. Hu, P. Hu, 2004 .

Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation

M. Payne, D. King, P. Hu, 1997 .

N2O and NO2 formation on Pt(111): A density functional theory study

P. Hu, R. Burch, S. Daniells, 2002 .

New insights into electrocatalytic ozone generation via splitting of water over PbO2 electrode: A DFT study

P. Hu, Wen-Feng Lin, Gregory Gibson, 2016 .

Mass Transport and Electron Transfer at the Electrochemical-Confined Interface.

Y. Long, P. Hu, Haifeng Wang, 2023, The journal of physical chemistry letters.

Elucidating the mechanism and active site of the cyclohexanol dehydrogenation on copper-based catalysts: A density functional theory study

D. Rooney, P. Hu, Xinyi Liu, 2015 .

Hydride Generation on the Cu-Doped CeO2(111) Surface and Its Role in CO2 Hydrogenation Reactions

Xue-qing Gong, P. Hu, Xin‐Ping Wu, 2022, Catalysts.

Theoretical insights into how the first C-C bond forms in the methanol-to-olefin process catalysed by HSAPO-34.

P. Hu, C. Peng, Haifeng Wang, 2016, Physical chemistry chemical physics : PCCP.

Palladium-catalyzed liquid-phase hydrogenation/hydrogenolysis of disulfides

D. Rooney, C. Hardacre, P. Hu, 2007 .

The energetics of tetrahydrocarbazole aromatization over Pd(111): a computational analysis.

D. Rooney, C. Hardacre, P. Hu, 2008, The Journal of chemical physics.

Amorphous Catalysis: Machine Learning Driven High-Throughput Screening of Superior Active Site for Hydrogen Evolution Reaction

P. Hu, Haifeng Wang, Jiawei Zhang, 2020 .

Catalytic water formation on platinum: a first-principles study.

P Hu, A Michaelides, A. Michaelides, 2001, Journal of the American Chemical Society.

Erratum to: “An adsorbate-stabilised vacancy structure for Cu on W{100}: A surface alloy”: [Surface science letters 286 (1993) L542]

D. King, P. Hu, A. Wander, 1993 .

Surface science lettersAn adsorbate-stabilised vacancy structure for Cu on W{100}: a surface alloy

D. King, P. Hu, A. Wander, 1993 .

A density functional theory study on the interaction between chemisorbed CO and S on Rh(111)

Ming-Hsien Lee, P. Hu, C. J. Zhang, 1999 .

A first principles study of methanol decomposition on Pd(111): Mechanisms for O–H bond scission and C–O bond scission

P. Hu, C. J. Zhang, C. J. Zhang, 2001 .

Site symmetry dependence of repulsive interactions between chemisorbed oxygen atoms on Pt{100}-(1×1)

M. Payne, D. King, Ming-Hsien Lee, 1997 .

Holographic images of iodine atoms on a silver surface from electron emission patterns

D. King, P. Hu, 1991, Nature.

Computational identification of self‐inhibitory peptides from envelope proteins

R. Othman, Yongtao Xu, N. Rahman, 2012, Proteins.

Iridium single-atom catalyst on nitrogen-doped carbon for formic acid oxidation synthesized using a general host–guest strategy

L. Gu, X. Duan, Yadong Li, 2020, Nature Chemistry.

Local atomic structure modulations activate metal oxide as electrocatalyst for hydrogen evolution in acidic water

Huijun Zhao, P. Liu, Zhenzhong Yang, 2015, Nature Communications.

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)

A. Alavi, P. Hu, M. H. Lee, 2001 .

Identifying the Role of Photogenerated Holes in Photocatalytic Methanol Dissociation on Rutile TiO2(110)

P. Hu, C. Peng, Haifeng Wang, 2017 .

Unidirectional suppression of hydrogen oxidation on oxidized platinum clusters

Han Yang, P. Hu, L. Zheng, 2013, Nature Communications.

Quantitative Insights into the Reaction Mechanism for the Direct Synthesis of H2O2 over Transition Metals: Coverage-Dependent Microkinetic Modeling

Jianguo Wang, P. Hu, R. J. Bunting, 2021 .

Quantitative Determination of C–C Coupling Mechanisms and Detailed Analyses on the Activity and Selectivity for Fischer–Tropsch Synthesis on Co(0001): Microkinetic Modeling with Coverage Effects

Yu Mao, P. Hu, Chenxi Guo, 2019, ACS Catalysis.

A First-Principles Study of Oxygenates on Co Surfaces in Fischer−Tropsch Synthesis

Jun Cheng, P. Hu, C. Lok, 2008 .

CO dissociation and O removal on Co(0001): a density functional theory study

Xue-qing Gong, P. Hu, R. Raval, 2004 .

Significance of β-dehydrogenation in ethanol electro-oxidation on platinum doped with Ru, Rh, Pd, Os and Ir.

C. Hardacre, P. Hu, Tian Sheng, 2014, Physical chemistry chemical physics : PCCP.

Structural origin: water deactivates metal oxides to CO oxidation and promotes low-temperature CO oxidation with metals.

G. Lu, P. Hu, R. Kavanagh, 2012, Angewandte Chemie.

A Simple Method To Locate the Optimal Adsorption Energy for the Best Catalysts Directly

Yu Mao, P. Hu, Haifeng Wang, 2019, ACS Catalysis.

Origin of Low CO2 Selectivity on Platinum in the Direct Ethanol Fuel Cell

C. Hardacre, P. Hu, R. Kavanagh, 2012, Angewandte Chemie.

The origin of high activity but low CO(2) selectivity on binary PtSn in the direct ethanol fuel cell.

Jiamei Jin, C. Hardacre, P. Hu, 2014, Physical chemistry chemical physics : PCCP.

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

C. Hardacre, P. Hu, Tian Sheng, 2014 .

Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study.

Shigang Sun, Chun’an Ma, P. Hu, 2015, Physical chemistry chemical physics : PCCP.

Screening performance of methane activation over atomically dispersed metal catalysts on defective boron nitride monolayers: A density functional theory study

P. Hu, Haijin Zhou, Xiao-Ming Cao, 2020 .

Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces.

A. Alavi, A. Michaelides, D. King, 2003, Journal of the American Chemical Society.

Insight into microscopic reaction pathways in heterogeneous catalysis

Angelos Michaelides, A. Michaelides, P. Hu, 2000 .

Combined studies of DFT atomistic modelling and in situ FTIR spectroscopy on surface oxidants and CO oxidation at Ru electrodes

C. Hardacre, P. Hu, Wen-Feng Lin, 2013 .

The temperature dependence of the adsorption of NO on Pt{211}: A RAIRS and DFT investigation

W. A. Brown, Zhipan Liu, P. Hu, 2004 .

Hydrogenation of S to H2S on Pt(111): A first-principles study

A. Michaelides, P. Hu, 2001 .

A density functional theory study of the reaction of C+O, C+N, and C+H on close packed metal surfaces

A. Michaelides, P. Hu, 2001 .

The Valency Effect on Reaction Pathways in Heterogeneous Catalysis: Insight from Density Functional Theory Calculations

A. Michaelides, P. Hu, 2001 .

Softened C–H modes of adsorbed methyl and their implications for dehydrogenation: An ab initio study

Angelos Michaelides, A. Michaelides, P. Hu, 2001 .

A density functional theory study of sulfur poisoning.

P. Hu, B. McAllister, 2005, The Journal of chemical physics.

A density functional theory study of CO and atomic oxygen chemisorption on Pt(111)

P. Hu, M. Lynch, 2000 .

General trends in Horiuti-Polanyi mechanism vs non-Horiuti-Polanyi mechanism for water formation on transition metal surfaces

P. Hu, Jianfu Chen, Xitong Sun, 2020, Chinese Journal of Catalysis.

Insight into Room-Temperature Catalytic Oxidation of Nitric oxide by Cr2O3: A DFT Study

P. Hu, Haifeng Wang, Wende Hu, 2018 .

Investigating the innate selectivity issues of methane to methanol: consideration of an aqueous environment†

P. Hu, Peter S. Rice, Jillian M. Thompson, 2021, Chemical science.

Exploring dynamic interactions of single nanoparticles at interfaces for surface-confined electrochemical behavior and size measurement

P. Hu, Wei Ma, Haifeng Wang, 2020, Nature Communications.

Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study

Xiulian Pan, X. Bao, P. Hu, 2011 .

Perspective on computational reaction prediction using machine learning methods in heterogeneous catalysis.

P. Hu, Xiaoming Cao, Jiayan Xu, 2021, Physical chemistry chemical physics : PCCP.

A DFT study of direct furfural conversion to 2-methylfuran on the Ru/Co3O4 surface.

Ying Zheng, Ying Zheng, P. Hu, 2019, Physical chemistry chemical physics : PCCP.

Insight into the Superior Catalytic Activity of MnO2 for Low-Content NO Oxidation at Room Temperature

P. Hu, Yanglong Guo, Haifeng Wang, 2018, The Journal of Physical Chemistry C.

Activity Trend for Low-Concentration NO Oxidation at Room Temperature on Rutile-Type Metal Oxides

P. Hu, Haifeng Wang, Haiyang Yuan, 2018, ACS Catalysis.

Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis

Yu Mao, Jianfu Chen, Haifeng Wang, 2016 .

Possibility of designing catalysts beyond the traditional volcano curve: a theoretical framework for multi-phase surfaces† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c5sc01732g

P. Hu, Haifeng Wang, Ziyun Wang, 2015, Chemical science.

An understanding and implications of the coverage of surface free sites in heterogeneous catalysis.

G. Lu, P. Hu, Yanglong Guo, 2009, The Journal of chemical physics.

The dissociation of molecularly adsorbed CO and CN over the 4d transition metals: A universal relationship between the reaction barriers and the reaction enthalpies

P. Hu, P. Crawford, 2007 .

Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials.

P. Hu, Xiaoming Cao, Jiayan Xu, 2021, Journal of chemical theory and computation.

Amorphous Surface PdOX and Its Activity toward Methane Combustion

P. Hu, Jillian M. Thompson, R. J. Bunting, 2019, ACS Catalysis.

Revealing the Volcano-Shaped Activity Trend of Triiodide Reduction Reaction: A DFT Study Coupled with Microkinetic Analysis

Jun Jiang, Dong Wang, P. Hu, 2016 .

A general doping rule: rational design of Ir-doped catalysts for the oxygen evolution reaction.

P. Hu, Haifeng Wang, Haiyang Yuan, 2020, Chemical communications.

Origin of extraordinarily high catalytic activity of Co3O4 and its morphological chemistry for CO oxidation at low temperature

G. Lu, P. Hu, R. Kavanagh, 2012 .

Utilization of the three-dimensional volcano surface to understand the chemistry of multiphase systems in heterogeneous catalysis.

P. Hu, Jun Cheng, 2008, Journal of the American Chemical Society.

SSIA: A sensitivity-supervised interlock algorithm for high-performance microkinetic solving.

P. Hu, Haifeng Wang, Jianfu Chen, 2021, The Journal of chemical physics.

Insight into why the Langmuir–Hinshelwood mechanism is generally preferred

P. Hu, R. Baxter, 2002 .

Gradient corrections in density functional theory calculations for surfaces: Co on Pd{110}

M. Payne, D. King, P. Hu, 1994 .

Understanding the Dynamic Potential Distribution at the Electrode Interface by Stochastic Collision Electrochemistry.

P. Hu, Wei Ma, Haifeng Wang, 2021, Journal of the American Chemical Society.

Gold Segregation Improves Electrocatalytic Activity of Icosahedron Au@Pt nanocluster: insights from machine learning

P. Hu, Haifeng Wang, Jianfu Chen, 2021 .

Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis

C. Hardacre, P. Hu, R. Burch, 2014 .

The mechanism and ligand effects of single atom rhodium supported on ZSM-5 for the selective oxidation of methane to methanol.

P. Hu, Jillian M. Thompson, R. J. Bunting, 2020, Physical chemistry chemical physics : PCCP.

A general mechanism for CO oxidation on close-packed transition metal surfaces

A. Alavi, P. Hu, C. Zhang, 1999 .

A density functional theory study of stepwise addition reactions in ammonia synthesis on Ru(0001)

P. Hu, M. Lynch, C. J. Zhang, 2002 .

Potential Role of Methanogens in Microbial Reductive Dechlorination of Organic Chlorinated Pollutants In Situ.

Jianming Xu, Yan He, Chaofeng Shen, 2021, Environmental science & technology.

A robust fuel cell operated on nearly dry methane at 500 °C enabled by synergistic thermal catalysis and electrocatalysis

Yu Chen, Meilin Liu, Bote Zhao, 2018, Nature Energy.

A Simple and Ligand‐Free Synthesis of Light and Durable Metal‐TiO2 Polymer Films with Enhanced Photocatalytic Properties

S. Bell, C. Hardacre, P. Hu, 2021, Advanced Materials Interfaces.

An effective structural descriptor to quantify the reactivity of lattice oxygen in CeO2 subnano-clusters.

P. Hu, Haifeng Wang, Chuan Zhou, 2020, Physical chemistry chemical physics : PCCP.

A density functional theory study of CH2 and H adsorption on Ni(111)

A. Michaelides, P. Hu, 2000 .

Theory of the Kinetics of Chemical Potentials in Heterogeneous Catalysis

Jun Cheng, P. Hu, 2011, Angewandte Chemie.

Methane activation over a boron nitride catalyst driven by in situ formed molecular water

Lei Shi, An‐Hui Lu, P. Hu, 2018 .

Orbital mixing in CO chemisorption on transition metal surfaces

M. Payne, D. King, P. Hu, 1995 .

The interaction between adsorbed OH and O2 on TiO2 surfaces

Li‐Min Liu, P. Hu, P. Crawford, 2009 .

Catalytic role of metal oxides in gold-based catalysts: a first principles study of CO oxidation on TiO2 supported Au.

Xue-qing Gong, Zhipan Liu, C. Sánchez, 2003, Physical review letters.

A density functional theory study of hydroxyl and the intermediate in the water formation reaction on Pt

Angelos Michaelides, A. Michaelides, P. Hu, 2001 .

Bronsted-Evans-Polanyi relation of multistep reactions and volcano curve in heterogeneous catalysis

P. Hu, C. Lok, P. Ellis, 2008 .

Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH3NH3PbI3 Perovskite: Identification, Origin, and Implications.

Jinglin Wang, P. Hu, C. Peng, 2017, Nano letters.

A first-principles microkinetic study on the hydrogenation of carbon dioxide over Cu(211) in the presence of water

P. Hu, Xiaoming Cao, Zhengjiang Shao, 2019, Science China Chemistry.

Reactivity of the 4d transition metals toward N hydrogenation and NH dissociation: a DFT-based HSAB analysis.

P. Hu, P. Crawford, 2006, The journal of physical chemistry. B.

Highly ethylene-selective electrocatalytic CO2 reduction enabled by isolated Cu-S motifs in metal-organic framework-based precatalysts.

P. Liu, Zheng Jiang, Min Zhou, 2021, Angewandte Chemie.

First-Principles Determination of CO Adsorption and Desorption on Pt(111) in the Free Energy Landscape

Dong Wang, P. Hu, Chenxi Guo, 2018 .

Highly electrocatalytic activity of RuO₂ nanocrystals for triiodide reduction in dye-sensitized solar cells.

Huijun Zhao, Yu Hou, H. Yang, 2014, Small.

The possibility of single C–H bond activation in CH4 on a MoO3-supported Pt catalyst: A density functional theory study

P. Hu, C. J. Zhang, 2002 .

The effects of stepped sites and ruthenium adatom decoration on methanol dehydrogenation over platinum-based catalyst surfaces

Chun’an Ma, C. Hardacre, P. Hu, 2015 .

Insight into the solvent effect: a density functional theory study of cisplatin hydrolysis.

P. Hu, T. Song, 2006, The Journal of chemical physics.

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?

C. Hardacre, P. Hu, R. Burch, 2012 .

A combined transient and computational study of the dissociation of N2O on platinum catalysts

P. Hu, R. Burch, J. Breen, 2004 .

Acetaldehyde Production in the Direct Ethanol Fuel Cell: Mechanistic Elucidation by Density Functional Theory

C. Hardacre, P. Hu, R. Kavanagh, 2012 .

The importance of hydrogen's potential-energy surface and the strength of the forming R-H bond in surface hydrogenation reactions.

P. Hu, P. Crawford, 2006, The Journal of chemical physics.

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.

Dong Wang, P. Hu, Haifeng Wang, 2015, Physical chemistry chemical physics : PCCP.

Viewing LEED patterns as electron holograms

D. King, P. Hu, 1993 .

Mechanistic Study of 1,3-Butadiene Formation in Acetylene Hydrogenation over the Pd-Based Catalysts Using Density Functional Calculations

Bo Yang, C. Hardacre, P. Hu, 2014 .

Ethanol Steam Reforming on Rh Catalysts: Theoretical and Experimental Understanding

Jia Zhang, Luwei Chen, Z. Zhong, 2014 .

Insight into CO Activation over Cu(100) under Electrochemical Conditions

Shigang Sun, Dong Wang, P. Hu, 2016 .

The mechanism of N2O formation via the (NO)2 dimer: a density functional theory study.

P. Hu, R. Burch, S. Daniells, 2004, The Journal of chemical physics.

Active sites on hydrogen evolution photocatalyst

Huijun Zhao, H. Yang, P. Hu, 2013 .

Mechanism of H2 metabolism on Fe-only hydrogenases

Zhipan Liu, P. Hu, 2002 .

Batteries: 2D Monolayer MoS2–Carbon Interoverlapped Superstructure: Engineering Ideal Atomic Interface for Lithium Ion Storage (Adv. Mater. 24/2015)

Yanjie Hu, Shaojun Guo, Ling Zhang, 2015 .

Deactivation mechanism of a Au/CeZrO4 catalyst during a low-temperature water gas shift reaction

Bongjin Simon Mun, Christopher Hardacre, Richard W. Joyner, 2007 .

General insight into CO oxidation: a density functional theory study of the reaction mechanism on platinum oxides.

Xue-qing Gong, P. Hu, R. Raval, 2004, Physical review letters.

A DFT study of the chain growth probability in Fischer-Tropsch synthesis

Jun Cheng, P. Hu, C. Lok, 2008 .

Methane transformation to carbon and hydrogen on Pd(100): Pathways and energetics from density functional theory calculations

P. Hu, C. J. Zhang, 2002 .

Identifying the Activity Origin of a Single-Atom Au1/Nb2O5 Catalyst for Hydrodeoxygenation of Methylcatechol: A Stable Substitutional Au+ Site

Yongfeng Hu, Yanqin Wang, Yong Guo, 2023, ACS Catalysis.

Unexpected C–C Bond Cleavage Mechanism in Ethylene Combustion at Low Temperature: Origin and Implications

Xiao-hui Liu, G. Lu, Dong Wang, 2016 .

Identifying an O2 supply pathway in CO oxidation on Au/TiO2(110): a density functional theory study on the intrinsic role of water.

P Hu, P. Hu, L M Liu, 2006, Journal of the American Chemical Society.

Density functional theory study of mixed-phase TiO2: heterostructures and electronic properties

Xue-qing Gong, G. Lu, P. Hu, 2014, Journal of Molecular Modeling.

A DFT + U study of CO oxidation at CeO2(110) and (111) surfaces with oxygen vacancies

Xue-qing Gong, G. Lu, P. Hu, 2013 .

Bipolar carbazole/quinoxaline-based host materials for efficient red PhOLEDs

P. Hu, Jinhai Huang, H. Mu, 2018 .

A density functional theory study of the α-olefin selectivity in Fischer-Tropsch synthesis

Jun Cheng, P. Hu, C. Lok, 2008 .

First principles study of Fenton reaction catalyzed by FeOCl: reaction mechanism and location of active site

P. Hu, Haifeng Wang, X. Ji, 2018, Rare Metals.

Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W [100].

A. Alavi, A. Michaelides, D. King, 2003, Physical review letters.

A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation

Xue-qing Gong, G. Lu, P. Hu, 2009 .

A density functional theory study of the surface relaxation and reactivity of Cu2O(100)

N. McClenaghan, C. Hardacre, P. Hu, 2000 .

An Energy Descriptor To Quantify Methane Selectivity in Fischer-Tropsch Synthesis: A Density Functional Theory Study

Jun Cheng, P. Hu, C. Lok, 2009 .

Insights into the Staggered Nature of Hydrogenation Reactivity over the 4d Transition Metals

P. Hu, B. McAllister, P. Crawford, 2009 .

General trends in CO dissociation on transition metal surfaces

P. Hu, Z.-P. Liu, 2001 .

Size effect of graphene on electrocatalytic activation of oxygen.

Lixian Sun, Dehui Deng, Xiulian Pan, 2011, Chemical communications.

A quantitative determination of reaction mechanisms from density functional theory calculations: Fischer–Tropsch synthesis on flat and stepped cobalt surfaces

Xue-qing Gong, Jun Cheng, P. Hu, 2008 .

CHx hydrogenation on Co(0001): a density functional theory study.

Xue-qing Gong, P. Hu, R. Raval, 2005, The Journal of chemical physics.

Insight into the adsorption competition and the relationship between dissociation and association reactions in ammonia synthesis.

P. Hu, T. Song, 2007, The Journal of chemical physics.

Catalyst screening: Refinement of the origin of the volcano curve and its implication in heterogeneous catalysis

Yu Mao, P. Hu, Haifeng Wang, 2015 .

Chain Growth Mechanism in Fischer−Tropsch Synthesis: A DFT Study of C−C Coupling over Ru, Fe, Rh, and Re Surfaces

Jun Cheng, P. Hu, C. Lok, 2008 .

A rational catalyst design of CO oxidation using the bonding contribution equation.

P. Hu, Ziyun Wang, 2017, Chemical communications.

Electrooxidation of methanol in an alkaline fuel cell: determination of the nature of the initial adsorbate.

C. Hardacre, P. Hu, R. Kavanagh, 2013, Physical chemistry chemical physics : PCCP.

Quantitative Studies of the Key Aspects in Selective Acetylene Hydrogenation on Pd(111) by Microkinetic Modeling with Coverage Effects and Molecular Dynamics

P. Hu, Wenbo Xie, Jiayan Xu, 2021 .

Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of ϰ‐Ce2Zr2O8

P. Hu, Yanglong Guo, Haifeng Wang, 2009 .

Coordination Number-Dependent Complete Oxidation of Methane on NiO Catalysts

R. Schlögl, F. Tao, Yuting Li, 2021, ACS Catalysis.

A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2.

Xue-qing Gong, Bo Yang, P. Hu, 2012, Physical chemistry chemical physics : PCCP.

Unique Trapped Dimer State of the Photogenerated Hole in Hybrid Orthorhombic CH3NH3PbI3 Perovskite: Identification, Origin, and Implications.

Jinglin Wang, P. Hu, C. Peng, 2017, Nano letters.

Gas Surface Interaction and Surface Reactions

Q. Ge, P. Hu, Ziyun Wang, 2020 .

A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001)

Jun Cheng, P. Hu, C. Lok, 2009 .

Stepwise addition reactions in ammonia synthesis: A first principles study

Zhaomeng Liu, P. Hu, C. J. Zhang, 2001 .

Molecular Adsorption Kinetics: Nonlinear Entropy–Enthalpy Loss Quantified by Constrained AIMD and Insights into the Adsorption-Site Determination on Metal Oxides

P. Hu, C. Peng, Haifeng Wang, 2021 .

Feedback Kinetics in Mechanochemistry: The Importance of Cohesive States.

S. James, P. Hu, Lei Gao, 2017, Angewandte Chemie.

Synergy of Single-Atom Ni1 and Ru1 Sites on CeO2 for Dry Reforming of CH4.

F. Tao, Yixiao Li, Yuting Li, 2019, Journal of the American Chemical Society.