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Peijun Hu - Publications

Affiliations: 
Chemistry Queen's University Belfast, Belfast, Northern Ireland, United Kingdom 
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Year Citation  Score
2020 Xu J, Huang H, Hu P. An approach to calculate the free energy changes of surface reactions using free energy decomposition on brute-force molecular dynamics trajectories. Physical Chemistry Chemical Physics : Pccp. PMID 32936147 DOI: 10.1039/D0Cp03852K  0.401
2020 Bunting RJ, 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 : Pccp. PMID 32406892 DOI: 10.1039/D0Cp01284J  0.426
2020 Cao XM, Shao ZJ, Hu P. A fast species redistribution approach to accelerate the kinetic Monte Carlo simulation for heterogeneous catalysis. Physical Chemistry Chemical Physics : Pccp. PMID 32211648 DOI: 10.1039/D0Cp00554A  0.31
2020 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 (Cambridge, England). PMID 32073043 DOI: 10.1039/C9Cc09251J  0.377
2020 Zhou C, Zhang B, Hu P, Wang H. An effective structural descriptor to quantify the reactivity of lattice oxygen in CeO subnano-clusters. Physical Chemistry Chemical Physics : Pccp. PMID 31895354 DOI: 10.1039/C9Cp05805B  0.344
2020 Zhang J, Mao Y, Zhang J, Tian J, Sullivan MB, Cao X-, Zeng Y, Li F, Hu P. CO2 Reforming of Ethanol: Density Functional Theory Calculations, Microkinetic Modeling, and Experimental Studies Acs Catalysis. 10: 9624-9633. DOI: 10.1021/Acscatal.9B05231  0.332
2020 Lou Y, Cai Y, Hu W, Wang L, Dai Q, Zhan W, Guo Y, Hu P, Cao X, Liu J, Guo Y. Identification of Active Area as Active Center for CO Oxidation over Single Au Atom Catalyst Acs Catalysis. 10: 6094-6101. DOI: 10.1021/Acscatal.0C01303  0.376
2020 Wang L, Guan E, Wang Z, Wang L, Gong Z, Cui Y, Yang Z, Wang C, Zhang J, Meng X, Hu P, Gong X, Gates BC, Xiao F. Dispersed Nickel Boosts Catalysis by Copper in CO2 Hydrogenation Acs Catalysis. 10: 9261-9270. DOI: 10.1021/Acscatal.0C00907  0.376
2020 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. 124: 10483-10494. DOI: 10.1021/Acs.Jpcc.0C00406  0.499
2020 Hu W, Shao ZJ, Cao XM, 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. 41: 1369-1377. DOI: 10.1016/S1872-2067(20)63563-X  0.358
2020 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. 41: 294-301. DOI: 10.1016/S1872-2067(19)63434-0  0.446
2020 Zhang J, Wang Z, Chen W, Xiong Y, Cheong W, 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. 6: 725-737. DOI: 10.1016/J.Chempr.2019.12.021  0.331
2020 Cao X, 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. DOI: 10.1016/J.Cclet.2020.09.015  0.37
2020 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. 31: 890-896. DOI: 10.1016/J.Cclet.2019.12.006  0.498
2020 Chen X, Wang Z, Daly H, Morgan R, Manyar H, Byrne C, Walton AS, Taylor SFR, Smith M, Burch R, Hu P, Hardacre C. Hydrogenation of benzoic acid to benzyl alcohol over Pt/SnO2 Applied Catalysis a-General. 593: 117420. DOI: 10.1016/J.Apcata.2020.117420  0.547
2020 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. 63: 850-859. DOI: 10.1007/S11426-019-9695-9  0.405
2019 Rice PS, Hu P. Understanding supported noble metal catalysts using first-principles calculations. The Journal of Chemical Physics. 151: 180902. PMID 31731867 DOI: 10.1063/1.5126090  0.378
2019 Zhang L, Shao ZJ, Cao XM, Hu P. Interface-tuned selective reductive coupling of nitroarenes to aromatic azo and azoxy: a first-principles-based microkinetics study. Physical Chemistry Chemical Physics : Pccp. PMID 31149681 DOI: 10.1039/C9Cp01795J  0.41
2019 Tang Y, Wei Y, Wang Z, Zhang S, Li Y, Nguyen L, Li Y, Zhou Y, Shen W, Tao FF, Hu P. Synergy of Single-Atom Ni and Ru Sites on CeO for Dry Reforming of CH. Journal of the American Chemical Society. PMID 31021087 DOI: 10.1021/Jacs.8B10910  0.382
2019 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 : Pccp. PMID 30942235 DOI: 10.1039/C8Cp07806H  0.452
2019 Cheng X, Wang Z, Mao Y, Hu P. Evidence of the O-Pd-O and Pd-O structure units as oxide seeds and their origin on Pd(211): revealing the mechanism of surface oxide formation. Physical Chemistry Chemical Physics : Pccp. PMID 30839957 DOI: 10.1039/C8Cp06224B  0.345
2019 Rice PS, Mao Y, Guo C, Hu P. Interconversion of hydrated protons at the interface between liquid water and platinum. Physical Chemistry Chemical Physics : Pccp. PMID 30801597 DOI: 10.1039/C8Cp07511E  0.371
2019 Dong H, Zheng Y, Hu P. A DFT study of direct furfural conversion to 2-methylfuran on the Ru/CoO surface. Physical Chemistry Chemical Physics : Pccp. 21: 1597-1605. PMID 30620016 DOI: 10.1039/C8Cp06545D  0.449
2019 Shao Z, Zhang L, Liu H, Cao X, 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. 9: 11288-11301. DOI: 10.1021/Acscatal.9B02634  0.353
2019 Bunting RJ, Cheng X, Thompson J, Hu P. Amorphous Surface PdOX and Its Activity toward Methane Combustion Acs Catalysis. 9: 10317-10323. DOI: 10.1021/Acscatal.9B01942  0.37
2019 Yao Z, Guo C, Mao Y, Hu P. 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 Acs Catalysis. 9: 5957-5973. DOI: 10.1021/Acscatal.9B01150  0.379
2019 Chen J, Mao Y, Wang HF, Hu P. A Simple Method to Locate the Optimal Adsorption Energy for the Best Catalysts Directly Acs Catalysis. 9: 2633-2638. DOI: 10.1021/Acscatal.8B04896  0.398
2019 Xu J, Cao X, 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. 123: 28802-28810. DOI: 10.1021/Acs.Jpcc.9B08939  0.39
2019 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. 123: 27594-27602. DOI: 10.1021/Acs.Jpcc.9B08208  0.355
2019 Guo C, Mao Y, Yao Z, Chen J, Hu P. Examination of the key issues in microkinetics: CO oxidation on Rh(1 1 1) Journal of Catalysis. 379: 52-59. DOI: 10.1016/J.Jcat.2019.09.012  0.375
2019 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. 30: 618-623. DOI: 10.1016/J.Cclet.2018.12.018  0.402
2019 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. 62: 1686-1697. DOI: 10.1007/S11426-019-9639-0  0.358
2019 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. 62: 784-789. DOI: 10.1007/S11426-018-9445-7  0.354
2018 Tian S, Wang Z, Gong W, Chen W, Feng Q, Xu Q, Chen C, Chen C, Peng Q, Gu L, Zhao H, Hu P, Wang D, Li Y. 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. PMID 30160108 DOI: 10.1021/Jacs.8B06029  0.418
2018 Li Y, Han Y, Wang Z, Xu R, Zhang W, Chen W, Zheng L, Zhang J, Luo J, Wu K, Zhu Y, Chen C, Peng Q, Liu Q, Hu P, et al. Ordered Porous N-Doping Carbon Matrix with Atomically Dispersed Co Sites as an Efficient Catalyst for Dehydrogenation/Transfer Hydrogenation of N-Heterocycles. Angewandte Chemie (International Ed. in English). PMID 29978942 DOI: 10.1002/Anie.201805467  0.413
2018 Wang Y, Zhao L, Shi L, Sheng J, Zhang W, Cao X, Hu P, Lu A. Methane activation over a boron nitride catalyst driven by in situ formed molecular water Catalysis Science & Technology. 8: 2051-2055. DOI: 10.1039/C8Cy00163D  0.372
2018 Chen Y, deGlee B, Tang Y, Wang Z, Zhao B, Wei Y, Zhang L, Yoo S, Pei K, Kim JH, Ding Y, Hu P, Tao FF, Liu M. A robust fuel cell operated on nearly dry methane at 500 °C enabled by synergistic thermal catalysis and electrocatalysis Nature Energy. 3: 1042-1050. DOI: 10.1038/S41560-018-0262-5  0.358
2018 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. 8: 10864-10870. DOI: 10.1021/Acscatal.8B03045  0.323
2018 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. 8: 9269-9279. DOI: 10.1021/Acscatal.8B02114  0.412
2018 Xin Y, Li H, Zhang N, Li Q, Zhang Z, Cao X, Hu P, Zheng L, Anderson JA. Molecular-Level Insight into Selective Catalytic Reduction of NOx with NH3 to N2 over a Highly Efficient Bifunctional Va-MnOx Catalyst at Low Temperature Acs Catalysis. 8: 4937-4949. DOI: 10.1021/Acscatal.8B00196  0.389
2018 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. 8: 5415-5424. DOI: 10.1021/Acscatal.8B00081  0.443
2018 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. 122: 25365-25373. DOI: 10.1021/Acs.Jpcc.8B07330  0.388
2018 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. 122: 27340-27349. DOI: 10.1021/Acs.Jpcc.8B07294  0.319
2018 Guo C, Wang Z, Wang D, Wang H, Hu P. First-Principles Determination of CO Adsorption and Desorption on Pt(111) in the Free Energy Landscape Journal of Physical Chemistry C. 122: 21478-21483. DOI: 10.1021/Acs.Jpcc.8B06782  0.395
2018 Hu W, Cao X, 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. 122: 19593-19602. DOI: 10.1021/Acs.Jpcc.8B05513  0.34
2018 Zhang L, Shao Z, Cao X, Hu P. Insights into Different Products of Nitrosobenzene and Nitrobenzene Hydrogenation on Pd(111) under Realistic Reaction Conditions Journal of Physical Chemistry C. 122: 20337-20350. DOI: 10.1021/Acs.Jpcc.8B05364  0.4
2018 Wang YL, Jin JM, Li YH, Wang XL, Zhang B, Gong X, Wang HF, Chen AP, Zheng LR, Hu P, Yang HG. Ce 0.3 Zr 0.7 O 1.88 N 0.12 Solid Solution as a Stable Photocatalyst for Visible Light Driven Water Splitting Applied Catalysis B-Environmental. 224: 733-739. DOI: 10.1016/J.Apcatb.2017.11.012  0.319
2018 Wang J, Wang H, Hu P. Theoretical insight into methanol steam reforming on indium oxide with different coordination environments Science China-Chemistry. 61: 336-343. DOI: 10.1007/S11426-017-9139-X  0.484
2018 yang m, Yuan H, Wang H, Hu P. Insights into the selective catalytic reduction of NO by NH 3 over Mn 3 O 4 (110): a DFT study coupled with microkinetic analysis Science China-Chemistry. 61: 457-467. DOI: 10.1007/S11426-017-9134-0  0.453
2017 James SL, Hutchings B, Hu P, Gao L, Crawford DE. Feedback kinetics in mechanochemistry; the importance of cohesive states. Angewandte Chemie (International Ed. in English). PMID 29024372 DOI: 10.1002/Anie.201706723  0.318
2017 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 : Pccp. PMID 28884185 DOI: 10.1039/C7Cp02892J  0.42
2017 Wang Z, Hu P. A rational catalyst design of CO oxidation using the bonding contribution equation. Chemical Communications (Cambridge, England). PMID 28569911 DOI: 10.1039/C7Cc02900D  0.399
2017 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 : Pccp. PMID 28168259 DOI: 10.1039/C6Cp08493A  0.38
2017 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. 8: 14039. PMID 28098146 DOI: 10.1038/Ncomms14039  0.374
2017 Shi Z, Nie K, Shao ZJ, Gao B, Lin H, Zhang H, Liu B, Wang Y, Zhang Y, Sun X, Cao XM, Hu P, Gao Q, Tang Y. Phosphorus-Mo2C@carbon nanowires toward efficient electrochemical hydrogen evolution: composition, structural and electronic regulation Energy and Environmental Science. 10: 1262-1271. DOI: 10.1039/C7Ee00388A  0.377
2017 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. 7: 1508-1514. DOI: 10.1039/C6Cy02587K  0.557
2017 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. 7: 4281-4290. DOI: 10.1021/Acscatal.7B00541  0.471
2017 Zhang J, Peng C, Wang H, Hu P. Identifying the Role of Photogenerated Holes in Photocatalytic Methanol Dissociation on Rutile TiO2(110) Acs Catalysis. 7: 2374-2380. DOI: 10.1021/Acscatal.6B03348  0.359
2017 Zhang L, Cao XM, 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. 392: 456-471. DOI: 10.1016/J.Apsusc.2016.09.031  0.411
2017 Mao Y, Wang H, Hu P. Theory and applications of surface micro‐kinetics in the rational design of catalysts using density functional theory calculations Wires Computational Molecular Science. 7. DOI: 10.1002/Wcms.1321  0.413
2016 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 : Pccp. PMID 27173579 DOI: 10.1039/C5Cp08029K  0.325
2016 He S, Shao ZJ, Shu Y, Shi Z, Cao XM, 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 (Weinheim An Der Bergstrasse, Germany). PMID 26934305 DOI: 10.1002/Chem.201600323  0.376
2016 Chen J, Mao Y, Wang H, Hu P. Reversibility Iteration Method for Understanding Reaction Networks and for Solving Microkinetics in Heterogeneous Catalysis Acs Catalysis. 6: 7078-7087. DOI: 10.1021/Acscatal.6B02405  0.314
2016 Lou Y, Ma J, Hu W, Dai Q, Wang L, Zhan W, Guo Y, Cao X, Guo Y, Hu P, Lu G. 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. 6: 8127-8139. DOI: 10.1021/Acscatal.6B01801  0.366
2016 Mao Y, Wang Z, Wang H, Hu P. Understanding Catalytic Reactions over Zeolites: A Density Functional Theory Study of Selective Catalytic Reduction of NOxby NH3over Cu-SAPO-34 Acs Catalysis. 6: 7882-7891. DOI: 10.1021/Acscatal.6B01449  0.393
2016 Chen J, Mao Y, Wang H, Hu P. Theoretical Study of Heteroatom Doping in Tuning the Catalytic Activity of Graphene for Triiodide Reduction Acs Catalysis. 6: 6804-6813. DOI: 10.1021/Acscatal.6B01242  0.323
2016 Hu W, Lan J, Guo Y, Cao X, 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. 6: 5508-5519. DOI: 10.1021/Acscatal.6B01080  0.426
2016 Wang HF, Wang D, Liu X, Guo YL, Lu GZ, Hu P. Unexpected C-C Bond Cleavage Mechanism in Ethylene Combustion at Low Temperature: Origin and Implications Acs Catalysis. 6: 5393-5398. DOI: 10.1021/Acscatal.6B00764  0.332
2016 Wang D, Jiang J, Wang HF, Hu P. Revealing the Volcano-Shaped Activity Trend of Triiodide Reduction Reaction: A DFT Study Coupled with Microkinetic Analysis Acs Catalysis. 6: 733-740. DOI: 10.1021/Acscatal.5B01714  0.394
2016 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. 646: 45-49. DOI: 10.1016/J.Susc.2015.07.015  0.561
2016 Sheng T, Wang D, Lin WF, Hu P, Sun SG. Insight into CO Activation over Cu(100) under Electrochemical Conditions Electrochimica Acta. 190: 446-454. DOI: 10.1016/J.Electacta.2016.01.037  0.372
2016 Gibson G, Morgan A, Hu P, Lin WF. New insights into electrocatalytic ozone generation via splitting of water over PbO2 electrode: A DFT study Chemical Physics Letters. 654: 46-51. DOI: 10.1016/J.Cplett.2016.04.078  0.359
2016 Sheng T, Qi YJ, Lin X, Hu P, Sun SG, Lin WF. 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. 293: 337-344. DOI: 10.1016/J.Cej.2016.02.066  0.472
2015 Sheng T, Lin X, Chen ZY, Hu P, Sun SG, Chu YQ, Ma CA, Lin WF. Methanol electro-oxidation on platinum modified tungsten carbides in direct methanol fuel cells: a DFT study. Physical Chemistry Chemical Physics : Pccp. PMID 26351805 DOI: 10.1039/C5Cp02072G  0.432
2015 Qian L, Chen JF, Li YH, Wu L, Wang HF, Chen AP, Hu P, Zheng LR, Yang HG. Orange Zinc Germanate with Metallic GeGe Bonds as a Chromophore-Like Center for Visible-Light-Driven Water Splitting. Angewandte Chemie (International Ed. in English). 54: 11467-71. PMID 26291331 DOI: 10.1002/Anie.201505988  0.304
2015 Li YH, Liu PF, Pan LF, Wang HF, Yang ZZ, Zheng LR, Hu P, Zhao HJ, Gu L, Yang HG. Local atomic structure modulations activate metal oxide as electrocatalyst for hydrogen evolution in acidic water. Nature Communications. 6: 8064. PMID 26286479 DOI: 10.1038/Ncomms9064  0.364
2015 Tao FF, Shan JJ, 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. 6: 7798. PMID 26239771 DOI: 10.1038/Ncomms8798  0.402
2015 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 : Pccp. 17: 1549-55. PMID 25407436 DOI: 10.1039/C4Cp04159C  0.337
2015 Wang Z, Wang HF, Hu P. Possibility of designing catalysts beyond the traditional volcano curve: A theoretical framework for multi-phase surfaces Chemical Science. 6: 5703-5711. DOI: 10.1039/C5Sc01732G  0.382
2015 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. 36: 1596-1605. DOI: 10.1016/S1872-2067(15)60875-0  0.45
2015 Wang Z, Liu X, Rooney DW, Hu P. Elucidating the mechanism and active site of the cyclohexanol dehydrogenation on copper-based catalysts: A density functional theory study Surface Science. 640: 181-189. DOI: 10.1016/J.Susc.2015.01.004  0.414
2015 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. 242: 230-239. DOI: 10.1016/J.Cattod.2014.08.012  0.617
2015 Sun X, Cao X, Hu P. Theoretical insight into the selectivities of copper-catalyzing heterogeneous reduction of carbon dioxide Science China-Chemistry. 58: 553-564. DOI: 10.1007/S11426-015-5340-Y  0.393
2015 Wang Z, Hu P. Some Attempts in the Rational Design of Heterogeneous Catalysts Using Density Functional Theory Calculations Topics in Catalysis. 58: 633-643. DOI: 10.1007/S11244-015-0406-9  0.374
2014 Sheng T, Lin WF, 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 : Pccp. 16: 13248-54. PMID 24869778 DOI: 10.1039/C4Cp00737A  0.538
2014 Lou Y, Cao XM, 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 (Cambridge, England). 50: 6835-8. PMID 24835280 DOI: 10.1039/C4Cc00036F  0.372
2014 Jin JM, Sheng T, Lin X, Kavanagh R, Hamer P, Hu P, Hardacre C, Martinez-Bonastre A, Sharman J, Thompsett D, Lin WF. The origin of high activity but low CO(2) selectivity on binary PtSn in the direct ethanol fuel cell. Physical Chemistry Chemical Physics : Pccp. 16: 9432-40. PMID 24722871 DOI: 10.1039/C4Cp00859F  0.554
2014 Liu J, Cao X, 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. 16: 4176-4185. PMID 24452136 DOI: 10.1039/C3Cp54384F  0.437
2014 Xing J, Chen JF, Li YH, Yuan WT, Zhou Y, Zheng LR, Wang HF, Hu P, Wang Y, Zhao HJ, Wang Y, Yang HG. Stable isolated metal atoms as active sites for photocatalytic hydrogen evolution. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 2138-44. PMID 24403011 DOI: 10.1002/Chem.201303366  0.428
2014 Hou Y, Chen ZP, Wang D, Zhang B, Yang S, Wang HF, Hu P, Zhao HJ, Yang HG. Highly electrocatalytic activity of RuO₂ nanocrystals for triiodide reduction in dye-sensitized solar cells. Small (Weinheim An Der Bergstrasse, Germany). 10: 484-92, 483. PMID 23784873 DOI: 10.1002/Smll.201300653  0.366
2014 Yang B, Burch R, Hardacre C, Hu P, Hughes P. Selective Hydrogenation of Acetylene over Pd–Boron Catalysts: A Density Functional Theory Study The Journal of Physical Chemistry C. 118: 3664-3671. DOI: 10.1021/Jp412255A  0.593
2014 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 The Journal of Physical Chemistry C. 118: 1560-1567. DOI: 10.1021/Jp408807C  0.615
2014 Sheng T, Lin WF, 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. 118: 5762-5772. DOI: 10.1021/Jp407978H  0.525
2014 Lou Y, Ma J, Cao X, Wang L, Dai Q, Zhao Z, Cai Y, Zhan W, Guo Y, Hu P, Lu G. Promoting effects of In2O3 on Co3O4 for CO oxidation: Tuning O2 activation and CO adsorption strength simultaneously Acs Catalysis. 4: 4143-4152. DOI: 10.1021/Cs501049R  0.362
2014 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. 4: 943-943. DOI: 10.1021/Cs500044V  0.561
2014 Zhang J, Zhong Z, Cao XM, Hu P, Sullivan MB, Chen L. Ethanol steam reforming on rh catalysts: Theoretical and experimental understanding Acs Catalysis. 4: 448-456. DOI: 10.1021/Cs400725K  0.393
2014 Wang Z, Cao X-, 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. 311: 469-480. DOI: 10.1016/J.Jcat.2013.12.015  0.444
2014 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. 150: 238-248. DOI: 10.1016/J.Apcatb.2013.12.006  0.374
2014 Mao Y, Wang H, Hu P. Theoretical investigation of NH3-SCR processes over zeolites: A review International Journal of Quantum Chemistry. 115: 618-630. DOI: 10.1002/Qua.24844  0.38
2014 Xing J, Chen JF, Li YH, Yuan WT, Zhou Y, Zheng LR, Wang HF, Hu P, Wang Y, Zhao HJ, Wang Y, Yang HG. Cover Picture: Stable Isolated Metal Atoms as Active Sites for Photocatalytic Hydrogen Evolution (Chem. Eur. J. 8/2014) Chemistry: a European Journal. 20: 2085-2085. DOI: 10.1002/Chem.201490027  0.349
2013 Zhang B, Zhang NN, Chen JF, Hou Y, Yang S, Guo JW, Yang XH, Zhong JH, Wang HF, Hu P, Zhao HJ, Yang HG. Turning indium oxide into a superior electrocatalyst: deterministic heteroatoms. Scientific Reports. 3: 3109. PMID 24173503 DOI: 10.1038/Srep03109  0.375
2013 Morgan A, Kavanagh R, Lin WF, Hardacre C, Hu P. Electrooxidation of methanol in an alkaline fuel cell: determination of the nature of the initial adsorbate. Physical Chemistry Chemical Physics : Pccp. 15: 20170-5. PMID 24162558 DOI: 10.1039/C3Cp53615G  0.541
2013 Li YH, Xing J, Chen ZJ, Li Z, Tian F, Zheng LR, Wang HF, Hu P, Zhao HJ, Yang HG. Unidirectional suppression of hydrogen oxidation on oxidized platinum clusters. Nature Communications. 4: 2500. PMID 24042183 DOI: 10.1038/Ncomms3500  0.403
2013 Yang B, Gong XQ, Wang HF, Cao XM, Rooney JJ, 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. 135: 15244-50. PMID 24032528 DOI: 10.1021/Ja408314K  0.479
2013 Wang Z, Yang B, Wang Y, Zhao Y, Cao XM, Hu P. Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations. Physical Chemistry Chemical Physics : Pccp. 15: 9498-502. PMID 23685875 DOI: 10.1039/C3Cp51375K  0.364
2013 Zhang B, Wang D, Hou Y, Yang S, Yang XH, Zhong JH, Liu J, Wang HF, Hu P, Zhao HJ, Yang HG. Facet-dependent catalytic activity of platinum nanocrystals for triiodide reduction in dye-sensitized solar cells. Scientific Reports. 3: 1836. PMID 23670438 DOI: 10.1038/Srep01836  0.395
2013 Xing J, Jiang HB, Chen JF, Li YH, Wu L, Yang S, Zheng LR, Wang HF, Hu P, Zhao HJ, Yang HG. Active sites on hydrogen evolution photocatalyst Journal of Materials Chemistry. 1: 15258-15264. DOI: 10.1039/C3Ta13167J  0.435
2013 Manyar HG, 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. 3: 1497-1500. DOI: 10.1039/C3Cy00031A  0.583
2013 Yang B, Burch R, Hardacre C, Headdock G, Hu P. Understanding the Optimal Adsorption Energies for Catalyst Screening in Heterogeneous Catalysis Acs Catalysis. 4: 182-186. DOI: 10.1021/Cs400727F  0.597
2013 Song Y, Yin L, Zhang J, Hu P, Gong X, Lu G. A DFT + U study of CO oxidation at CeO2(110) and (111) surfaces with oxygen vacancies Surface Science. 618: 140-147. DOI: 10.1016/J.Susc.2013.09.001  0.405
2013 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. 688: 216-223. DOI: 10.1016/J.Jelechem.2012.10.027  0.56
2013 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. 305: 264-276. DOI: 10.1016/J.Jcat.2013.05.027  0.558
2012 Wang H, Li H, Gong X, Guo Y, Lu G, Hu P. Oxygen vacancy formation in CeO2 and Ce1-xZrxO2 solid solutions: electron localization, electrostatic potential and structural relaxation Physical Chemistry Chemical Physics. 14: 16521-16535. PMID 23080297 DOI: 10.1039/C2Cp42220D  0.368
2012 Chen F, Liu D, Zhang J, Hu P, Gong XQ, 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 : Pccp. 14: 16573-80. PMID 22842747 DOI: 10.1039/C2Cp41281K  0.428
2012 Yang B, Cao XM, Gong XQ, Hu P. A density functional theory study of hydrogen dissociation and diffusion at the perimeter sites of Au/TiO2. Physical Chemistry Chemical Physics : Pccp. 14: 3741-5. PMID 22327487 DOI: 10.1039/C2Cp23755E  0.49
2012 Kavanagh R, Cao XM, Lin WF, Hardacre C, Hu P. Origin of low CO2 selectivity on platinum in the direct ethanol fuel cell. Angewandte Chemie (International Ed. in English). 51: 1572-5. PMID 22213572 DOI: 10.1002/Anie.201104990  0.483
2012 Cao X, 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? The Journal of Physical Chemistry C. 116: 18713-18721. DOI: 10.1021/Jp3024793  0.585
2012 Kavanagh R, Cao X, Lin W, Hardacre C, Hu P. Acetaldehyde Production in the Direct Ethanol Fuel Cell: Mechanistic Elucidation by Density Functional Theory The Journal of Physical Chemistry C. 116: 7185-7188. DOI: 10.1021/Jp210789S  0.55
2012 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. 2: 1027-1032. DOI: 10.1021/Cs2006789  0.592
2012 Wang H, Kavanagh R, Guo Y, 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. 296: 110-119. DOI: 10.1016/J.Jcat.2012.09.005  0.375
2012 Manyar HG, Yang B, Daly H, Moor H, McMonagle S, Tao Y, Yadav GD, 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. 5: 506-512. DOI: 10.1002/Cctc.201200447  0.643
2011 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. 152: 121-33; discussion 2. PMID 22455041 DOI: 10.1039/C1Fd00019E  0.548
2011 Yang B, Wang D, Gong XQ, Hu P. Acrolein hydrogenation on Pt(211) and Au(211) surfaces: a density functional theory study. Physical Chemistry Chemical Physics : Pccp. 13: 21146-52. PMID 22037592 DOI: 10.1039/C1Cp22512J  0.533
2011 Cheng J, Hu P. Theory of the kinetics of chemical potentials in heterogeneous catalysis. Angewandte Chemie (International Ed. in English). 50: 7650-4. PMID 21717533 DOI: 10.1002/Anie.201101459  0.418
2011 Li H, Wang H, Guo Y, Lu G, Hu P. Exchange between sub-surface and surface oxygen vacancies on CeO2(111): a new surface diffusion mechanism. Chemical Communications. 47: 6105-6107. PMID 21523265 DOI: 10.1039/C1Cc11226K  0.331
2011 Zhang J, Cao XM, Hu P, Zhong Z, Borgna A, Wu P. Density Functional Theory Studies of Ethanol Decomposition on Rh(211) Journal of Physical Chemistry C. 115: 22429-22437. DOI: 10.1021/Jp206837Z  0.345
2011 Cao X, Burch R, Hardacre C, Hu P. Reaction Mechanisms of Crotonaldehyde Hydrogenation on Pt(111): Density Functional Theory and Microkinetic Modeling The Journal of Physical Chemistry C. 115: 19819-19827. DOI: 10.1021/Jp206520W  0.599
2011 Wang YJ, Hu P, Ma XL. Oxygen Reduction Reaction on Metal-Terminated MnCr2O4 Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel Journal of Physical Chemistry C. 115: 4127-4133. DOI: 10.1021/Jp1108202  0.367
2011 Burch R, Paun C, Cao XM, Crawford P, Goodrich P, Hardacre C, Hu P, McLaughlin L, Sá J, Thompson JM. Catalytic hydrogenation of tertiary amides at low temperatures and pressures using bimetallic Pt/Re-based catalysts Journal of Catalysis. 283: 89-97. DOI: 10.1016/J.Jcat.2011.07.007  0.577
2011 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. 282: 183-190. DOI: 10.1016/J.Jcat.2011.06.015  0.383
2011 Cao X, 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. 165: 71-79. DOI: 10.1016/J.Cattod.2010.12.056  0.57
2010 Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM. Some Understanding of Fischer–Tropsch Synthesis from Density Functional Theory Calculations Topics in Catalysis. 53: 326-337. DOI: 10.1007/S11244-010-9450-7  0.41
2009 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. 130: 224701-224701. PMID 19530778 DOI: 10.1063/1.3140202  0.41
2009 Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM. Density Functional Theory Study of Iron and Cobalt Carbides for Fischer−Tropsch Synthesis The Journal of Physical Chemistry C. 114: 1085-1093. DOI: 10.1021/Jp908482Q  0.343
2009 Wang H, Guo Y, Lu G, Hu P. NO Oxidation on Platinum Group Metals Oxides: First Principles Calculations Combined with Microkinetic Analysis Journal of Physical Chemistry C. 113: 18746-18752. DOI: 10.1021/Jp904371F  0.35
2009 Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM. An Energy Descriptor To Quantify Methane Selectivity in Fischer−Tropsch Synthesis: A Density Functional Theory Study The Journal of Physical Chemistry C. 113: 8858-8863. DOI: 10.1021/Jp901075E  0.345
2009 Wang H, Gong X, Guo Y, Guo Y, Lu GZ, Hu P. A Model to Understand the Oxygen Vacancy Formation in Zr-Doped CeO2: Electrostatic Interaction and Structural Relaxation Journal of Physical Chemistry C. 113: 10229-10232. DOI: 10.1021/Jp900942A  0.34
2009 Wang H, Gong X, Guo Y, Guo Y, Lu G, Hu P. Structure and Catalytic Activity of Gold in Low-Temperature CO Oxidation Journal of Physical Chemistry C. 113: 6124-6131. DOI: 10.1021/Jp810608C  0.382
2009 Crawford P, McAllister B, Hu P. Insights into the staggered nature of hydrogenation reactivity over the 4d transition metals Journal of Physical Chemistry C. 113: 5222-5227. DOI: 10.1021/Jp805244K  0.422
2009 Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM. A DFT study of the transition metal promotion effect on ethylene chemisorption on Co(0001) Surface Science. 603: 2752-2758. DOI: 10.1016/J.Susc.2009.07.012  0.367
2009 Liu L, Crawford P, Hu P. The interaction between adsorbed OH and O2 on TiO2 surfaces Progress in Surface Science. 84: 155-176. DOI: 10.1016/J.Progsurf.2009.01.002  0.349
2008 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. 130: 10868-10869. PMID 18651740 DOI: 10.1021/Ja803555G  0.412
2008 Crawford P, Burch R, Hardacre C, Hindle KT, Hu P, Rooney DW. The energetics of tetrahydrocarbazole aromatization over Pd(111): a computational analysis. The Journal of Chemical Physics. 128: 105104. PMID 18345928 DOI: 10.1063/1.2831786  0.576
2008 Li H, Guo Y, Guo Y, Lu G, Hu P. C–H bond activation over metal oxides: A new insight into the dissociation kinetics from density functional theory Journal of Chemical Physics. 128: 51101-51101. PMID 18266404 DOI: 10.1063/1.2832324  0.405
2008 Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM. A First-Principles Study of Oxygenates on Co Surfaces in Fischer−Tropsch Synthesis The Journal of Physical Chemistry C. 112: 9464-9473. DOI: 10.1021/Jp802242T  0.348
2008 Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM. Brønsted−Evans−Polanyi Relation of Multistep Reactions and Volcano Curve in Heterogeneous Catalysis The Journal of Physical Chemistry C. 112: 1308-1311. DOI: 10.1021/Jp711191J  0.351
2008 Cheng J, Hu P, Ellis P, French S, Kelly G, Lok CM. Chain Growth Mechanism in Fischer−Tropsch Synthesis:  A DFT Study of C−C Coupling over Ru, Fe, Rh, and Re Surfaces The Journal of Physical Chemistry C. 112: 6082-6086. DOI: 10.1021/Jp711051E  0.34
2008 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. 602: 2828-2834. DOI: 10.1016/J.Susc.2008.06.033  0.39
2008 Chen Y, Hu P, Lee M, Wang H. Au on (111) and (110) surfaces of CeO2: A density-functional theory study Surface Science. 602: 1736-1741. DOI: 10.1016/J.Susc.2008.02.036  0.389
2008 Cheng J, Song T, Hu P, Lok CM, Ellis P, French S. A density functional theory study of the α-olefin selectivity in Fischer–Tropsch synthesis Journal of Catalysis. 255: 20-28. DOI: 10.1016/J.Jcat.2008.01.027  0.373
2008 CHENG J, GONG X, HU P, LOK C, 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. 254: 285-295. DOI: 10.1016/J.Jcat.2008.01.009  0.324
2007 Song T, Hu P. Insight into the adsorption competition and the relationship between dissociation and association reactions in ammonia synthesis Journal of Chemical Physics. 127. PMID 18154408 DOI: 10.1063/1.2799984  0.445
2007 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. 126: 194706-194706. PMID 17523827 DOI: 10.1063/1.2734544  0.397
2007 Song T, Hu P. Insight into the solvent effect: a density functional theory study of cisplatin hydrolysis. The Journal of Chemical Physics. 125: 091101. PMID 16965063 DOI: 10.1063/1.2336425  0.335
2007 Goguet A, Burch R, Chen Y, Hardacre C, Hu P, Joyner RW, Meunier FC, Mun BS, Thompsett D, Tibiletti D. Deactivation mechanism of a Au/CeZrO 4 catalyst during a low-temperature water gas shift reaction Journal of Physical Chemistry C. 111: 16927-16933. DOI: 10.1021/Jp0743976  0.542
2007 Crawford P, Burch R, Hardacre C, Hindle KT, Hu P, Kalirai B, Rooney DW. Understanding the Dehydrogenation Mechanism of Tetrahydrocarbazole over Palladium Using a Combined Experimental and Density Functional Theory Approach The Journal of Physical Chemistry C. 111: 6434-6439. DOI: 10.1021/Jp070137C  0.567
2007 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. 601: 341-345. DOI: 10.1016/J.Susc.2006.10.006  0.393
2007 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. 251: 338-344. DOI: 10.1016/J.Jcat.2007.07.032  0.545
2007 NOVAKOVA E, MCLAUGHLIN L, BURCH R, CRAWFORD P, GRIFFIN K, HARDACRE C, HU P, ROONEY D. Palladium-catalyzed liquid-phase hydrogenation/hydrogenolysis of disulfides Journal of Catalysis. 249: 93-101. DOI: 10.1016/J.Jcat.2007.04.002  0.591
2007 Chen Y, Crawford P, Hu P. Recent advances in understanding CO oxidation on gold nanoparticles using density functional theory Catalysis Letters. 119: 21-28. DOI: 10.1007/S10562-007-9200-Z  0.371
2006 Crawford P, Hu P. Importance of electronegativity differences and surface structure in molecular dissociation reactions at transition metal surfaces. Journal of Physical Chemistry B. 110: 24929-24935. PMID 17149914 DOI: 10.1021/Jp063472U  0.387
2006 Liu LM, McAllister B, Ye HQ, 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. 128: 4017-22. PMID 16551110 DOI: 10.1021/Ja056801P  0.35
2006 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. 110: 4157-4161. PMID 16509709 DOI: 10.1021/Jp054979S  0.443
2006 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. 124: 44705-44705. PMID 16460198 DOI: 10.1063/1.2159482  0.447
2006 Hardacre C, Foncesca AA, Burch R, Chen Y, Fisher J, Goguet A, Hu P, Joyner R, Mun BS, Thompsett D, Tibiletti D. Identification of the nature of the active form of gold in Au/ZrCeO4 low temperature Water Gas Shift catalysts Studies in Surface Science and Catalysis. 172: 269-272. DOI: 10.1016/B978-0-444-53202-2.50056-7  0.55
2005 Tibiletti D, Fonseca AA, Burch R, Chen Y, Fisher JM, 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. The Journal of Physical Chemistry. B. 109: 22553-9. PMID 16853937 DOI: 10.1021/Jp054576S  0.56
2005 McAllister B, Hu P. A density functional theory study of sulfur poisoning. The Journal of Chemical Physics. 122: 84709. PMID 15836079 DOI: 10.1063/1.1854125  0.336
2005 Gong XQ, Raval R, Hu P. CHX hydrogenation on Co(0001): A density functional theory study Journal of Chemical Physics. 122: 24711. PMID 15638618 DOI: 10.1063/1.1829257  0.413
2004 Gong XQ, Raval R, Hu P. General Insight into CO Oxidation: A Density Functional Theory Study of the Reaction Mechanism on Platinum Oxides Physical Review Letters. 93: 106104. PMID 15447424 DOI: 10.1103/Physrevlett.93.106104  0.421
2004 Burch R, Daniells ST, Hu P. The mechanism of N2O formation via the (NO)2 dimer: A density functional theory study Journal of Chemical Physics. 121: 2737-2745. PMID 15281876 DOI: 10.1063/1.1767153  0.426
2004 Gong X, Liu Z, 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. 126: 8-9. PMID 14709033 DOI: 10.1021/Ja030392K  0.346
2004 Gong XQ, 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. 102: 993-1000. DOI: 10.1080/00268970410001723073  0.357
2004 Liu ZP, Hu P. CO oxidation and NO reduction on metal surfaces: density functional theory investigations Topics in Catalysis. 28: 71-78. DOI: 10.1023/B:Toca.0000024335.88459.81  0.44
2004 Burch R, Daniells ST, Breen J, Hu P. The Effect of H2 and the Presence of hot-O(ads) During the Decomposition of N2O on Platinum Catalysis Letters. 94: 103-108. DOI: 10.1023/B:Catl.0000019338.35919.C5  0.367
2004 Mukerji RJ, Bolina AS, Brown WA, Liu Z, Hu P. The temperature dependence of the adsorption of NO on Pt{211}: A RAIRS and DFT investigation Journal of Physical Chemistry B. 108: 289-296. DOI: 10.1021/Jp030460P  0.341
2004 Gong XQ, Raval R, Hu P. CO dissociation and O removal on Co(0001): a density functional theory study Surface Science. 562: 247-256. DOI: 10.1016/J.Susc.2004.06.151  0.359
2004 Burch R, Daniells ST, Breen J, Hu P. A combined transient and computational study of the dissociation of N2O on platinum catalysts Journal of Catalysis. 224: 252-260. DOI: 10.1016/J.Jcat.2004.03.027  0.445
2003 Liu Z, Gong X, 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. 91: 266102-266102. PMID 14754070 DOI: 10.1103/Physrevlett.91.266102  0.38
2003 Michaelides A, Hu P, Lee MH, Alavi A, King DA. Resolution of an ancient surface science anomaly: work function change induced by N adsorption on W [100]. Physical Review Letters. 90: 246103. PMID 12857205 DOI: 10.1103/Physrevlett.90.246103  0.357
2003 Michaelides A, Liu ZP, Zhang CJ, Alavi A, King DA, Hu P. Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces. Journal of the American Chemical Society. 125: 3704-5. PMID 12656593 DOI: 10.1021/Ja027366R  0.381
2003 Liu Z, 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. 125: 1958-1967. PMID 12580623 DOI: 10.1021/Ja0207551  0.399
2003 Liu Z, Hu P, Lee M. Insight into association reactions on metal surfaces: Density-functional theory studies of hydrogenation reactions on Rh(111) Journal of Chemical Physics. 119: 6282-6289. DOI: 10.1063/1.1602054  0.41
2003 Gong XQ, Hu P, Raval R. The catalytic role of water in CO oxidation Journal of Chemical Physics. 119: 6324-6334. DOI: 10.1063/1.1602053  0.393
2002 Burch R, Attard GA, Daniells ST, Jenkins DJ, Breen JP, Hu. P. Low-temperature catalytic decomposition of N2O on platinum and bismuth-modified platinum: Identification of active sites Chemical Communications. 2738-2739. PMID 12510325 DOI: 10.1039/B208006K  0.388
2002 Liu ZP, 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. 124: 14770-9. PMID 12465990 DOI: 10.1021/Ja0205885  0.416
2002 Liu ZP, Hu P. A New Insight into Fischer−Tropsch Synthesis Journal of the American Chemical Society. 124: 11568-11569. PMID 12296701 DOI: 10.1021/Ja012759W  0.347
2002 Burch R, Daniells ST, Hu P. N2O and NO2 formation on Pt(111): A density functional theory study Journal of Chemical Physics. 117: 2902-2908. DOI: 10.1063/1.1490338  0.419
2002 Baxter RJ, Hu P. Insight into why the Langmuir-Hinshelwood mechanism is generally preferred Journal of Chemical Physics. 116: 4379-4381. DOI: 10.1063/1.1458938  0.431
2002 Zhang CJ, 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. 116: 4281-4285. DOI: 10.1063/1.1449942  0.449
2002 Zhang CJ, Hu P. Methane transformation to carbon and hydrogen on Pd(100): Pathways and energetics from density functional theory calculations Journal of Chemical Physics. 116: 322-327. DOI: 10.1063/1.1423663  0.396
2002 Zhang CJ, Lynch M, Hu P. A density functional theory study of stepwise addition reactions in ammonia synthesis on Ru(0001) Surface Science. 496: 221-230. DOI: 10.1016/S0039-6028(01)01621-1  0.405
2001 Liu Z, 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. 123: 12596-12604. PMID 11741424 DOI: 10.1021/Ja011446Y  0.365
2001 Michaelides A, Hu P. Catalytic water formation on platinum: a first-principles study. Journal of the American Chemical Society. 123: 4235-4242. PMID 11457189 DOI: 10.1021/Ja003576X  0.394
2001 Zhang CJ, 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. 123: 1166-1172. PMID 11456670 DOI: 10.1021/Ja002432F  0.381
2001 Michaelides A, Hu P. Hydrogenation of S to H2S on Pt(111): A first-principles study Journal of Chemical Physics. 115: 8570-8574. DOI: 10.1063/1.1410390  0.329
2001 Zhang CJ, 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. 115: 7182-7186. DOI: 10.1063/1.1405157  0.396
2001 Liu ZP, Hu P. General trends in the barriers of catalytic reactions on transition metal surfaces Journal of Chemical Physics. 115: 4977-4980. DOI: 10.1063/1.1403006  0.416
2001 Zhang CJ, Baxter R, Hu P, Alavi A, Lee MH. 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. 115: 5272-5277. DOI: 10.1063/1.1395626  0.448
2001 Zhang CJ, Liu ZH, Hu P. Stepwise addition reactions in ammonia synthesis: A first principles study Journal of Chemical Physics. 115: 609-611. DOI: 10.1063/1.1384008  0.396
2001 Liu ZP, Hu P. General trends in CO dissociation on transition metal surfaces Journal of Chemical Physics. 114: 8244-8247. DOI: 10.1063/1.1372512  0.334
2001 Zhang CJ, Hu P, Alavi A. Insight into electron-mediated reaction mechanisms: Catalytic CO oxidation on a ruthenium surface Journal of Chemical Physics. 114: 8113-8118. DOI: 10.1063/1.1365150  0.413
2001 Liu Z, Hu P, Alavi A. Mechanism for the high reactivity of CO oxidation on a ruthenium–oxide Journal of Chemical Physics. 114: 5956-5957. DOI: 10.1063/1.1353584  0.38
2001 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. 114: 5792-5795. DOI: 10.1063/1.1352731  0.41
2001 Michaelides A, Hu P. Softened C–H modes of adsorbed methyl and their implications for dehydrogenation: An ab initio study Journal of Chemical Physics. 114: 2523-2526. DOI: 10.1063/1.1345907  0.342
2001 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. 114: 513-519. DOI: 10.1063/1.1328746  0.43
2000 Zhang CJ, Hu P, Alavi A. A density functional theory study of CO oxidation on Ru(0001) at low coverage Journal of Chemical Physics. 112: 10564-10570. DOI: 10.1063/1.481690  0.438
2000 Michaelides A, Hu P. A first principles study of CH3 dehydrogenation on Ni(111) Journal of Chemical Physics. 112: 8120-8125. DOI: 10.1063/1.481412  0.36
2000 Michaelides A, Hu P. A density functional theory study of CH2 and H adsorption on Ni(111) Journal of Chemical Physics. 112: 6006-6014. DOI: 10.1063/1.481173  0.34
2000 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. 122: 2134-2135. DOI: 10.1021/Ja993474A  0.427
2000 Michaelides A, Hu P. Insight into microscopic reaction pathways in heterogeneous catalysis [16] Journal of the American Chemical Society. 122: 9866-9867. DOI: 10.1021/Ja0011919  0.306
2000 McClenaghan ND, Hu P, Hardacre C. A density functional theory study of the surface relaxation and reactivity of Cu2O(100) Surface Science. 464: 223-232. DOI: 10.1016/S0039-6028(00)00678-6  0.546
2000 Lynch M, Hu P. A density functional theory study of CO and atomic oxygen chemisorption on Pt(111) Surface Science. 458: 1-14. DOI: 10.1016/S0039-6028(00)00456-8  0.402
1999 Michaelides A, Hu P, Alavi A. Physical origin of the high reactivity of subsurface hydrogen in catalytic hydrogenation Journal of Chemical Physics. 111: 1343-1345. DOI: 10.1063/1.479392  0.408
1999 Zhang C, Hu P, Alavi A. A general mechanism for CO oxidation on close-packed transition metal surfaces Journal of the American Chemical Society. 121: 7931-7932. DOI: 10.1021/Ja991475X  0.402
1999 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. 121: 7644-7652. DOI: 10.1021/Ja983363W  0.36
1999 Michaelides A, Hu P. Methyl chemisorption on Ni(111) and C-H-M multicentre bonding : a density functional theory study Surface Science. 437: 362-376. DOI: 10.1016/S0039-6028(99)00700-1  0.356
1999 Zhang CJ, Hu P, Lee M-. A density functional theory study on the interaction between chemisorbed CO and S on Rh(111) Surface Science. 432: 305-315. DOI: 10.1016/S0039-6028(99)00604-4  0.305
1998 Alavi A, Hu P, Deutsch T, Silvestrelli PL, Hutter J. CO oxidation on Pt(111): An ab initio density functional theory study Physical Review Letters. 80: 3650-3653. DOI: 10.1103/Physrevlett.80.3650  0.36
1997 Hu P, King DA, Crampin S, Lee M, Payne MC. Ab initio diffusional potential energy surface for CO chemisorption on Pd{110} at high coverage: Coupled translation and rotation The Journal of Chemical Physics. 107: 8103-8109. DOI: 10.1063/1.475073  0.37
1995 Kaukasoina P, Lindroos M, Hu P, King DA, Barnes CJ. Full structure determination of an alkali-metal/CO coadsorption phase for Co{101-bar0}-c(2 x 2)-(K+CO). Physical Review. B, Condensed Matter. 51: 17063-17067. PMID 9978718 DOI: 10.1103/Physrevb.51.17063  0.307
1995 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. 325: 272-278. DOI: 10.1016/0039-6028(94)00737-3  0.342
1995 Hu P, King DA, Lee MH, Payne MC. Orbital mixing in CO chemisorption on transition metal surfaces Chemical Physics Letters. 246: 73-78. DOI: 10.1016/0009-2614(95)01070-P  0.384
1994 Hu P, King D, Crampin S, Lee M, Payne M. Gradient corrections in density functional theory calculations for surfaces: Co on Pd{110} Chemical Physics Letters. 230: 501-506. DOI: 10.1016/0009-2614(94)01184-2  0.371
1993 Hu P, Wander A, Garza LMdl, Bessent MP, King DA. An adsorbate-stabilised vacancy structure for Cu on W?100?: A surface alloy Surface Science. 286. DOI: 10.1016/0167-2584(93)90606-J  0.311
1993 Hu P, Wander A, Garza LMdl, Bessent MP, King DA. Surface science lettersAn adsorbate-stabilised vacancy structure for Cu on W{100}: a surface alloy Surface Science. 286. DOI: 10.1016/0039-6028(93)90546-V  0.315
1992 Hu P, King DA. A direct inversion method for surface structure determination from LEED intensities Nature. 360: 655-658. DOI: 10.1038/360655A0  0.303
1991 Hu P, King DA. Holographic images of iodine atoms on a silver surface from electron emission patterns Nature. 353: 831-833. DOI: 10.1038/353831A0  0.301
1991 Barnes CJ, Hu P, Lindroos M, King DA. The surface structure of a c(2 × 2) potassium overlay er on Co{ 101̄0} Surface Science. 251: 561-567. DOI: 10.1016/0039-6028(91)91055-3  0.325
1990 Lindroos M, Barnes CJ, Hu P, King DA. The termination and multilayer relaxation at the Co{1010} surface Chemical Physics Letters. 173: 92-96. DOI: 10.1016/0009-2614(90)85309-Z  0.32
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