P
Peijun Hu
Researcher at Queen's University Belfast
Publications - 315
Citations - 21410
Peijun Hu is an academic researcher from Queen's University Belfast. The author has contributed to research in topics: Catalysis & Density functional theory. The author has an hindex of 76, co-authored 298 publications receiving 17419 citations. Previous affiliations of Peijun Hu include Queen's University & East China University of Science and Technology.
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CO Oxidation on Pt(111): An Ab Initio Density Functional Theory Study
TL;DR: In this paper, the authors studied CO oxidation on Pt(111) with ab initio density functional theory and identified the low energy pathway and transition state for the reaction and the key event is the breaking of an O-metal bond prior to the formation of a chemisorbed ${\mathrm{CO}}_{2}$ molecule.
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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
Zhi-Pan Liu,Peijun Hu +1 more
TL;DR: In this article, two types of reactions, CH(4) CH(3) + H and CO C + O on two transition metal surfaces, were chosen as model systems aiming to address in general where a catalytic reaction should occur.
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Oxygen reduction reaction mechanism on nitrogen-doped graphene: A density functional theory study
TL;DR: In this paper, two mechanisms, i.e., dissociative and associative mechanisms, over different N-doping configurations are investigated and the results show that N-graphene surface is covered by O with 1/6 monolayer, which is used for reactions in this work.
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Identification of general linear relationships between activation energies and enthalpy changes for dissociation reactions at surfaces.
TL;DR: It is shown that linear relationships exist between dissociation activation energies and enthalpy changes and merely from knowledge of adsorption energies the barriers to catalytic elementary reaction steps can be estimated.
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Catalytic Role of Gold in Gold-Based Catalysts: A Density Functional Theory Study on the CO Oxidation on Gold
Zhi-Pan Liu,Peijun Hu,Ali Alavi +2 more
TL;DR: O(2) dissociation on Au surfaces including particles cannot occur at low temperatures, and it is suggested that CO oxidation on Au/active-materials also follows the two-step mechanism with reactions occurring at the interface.