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Xuezhuang Zhao
Researcher at Nankai University
Publications - 36
Citations - 689
Xuezhuang Zhao is an academic researcher from Nankai University. The author has contributed to research in topics: Adsorption & Potential energy surface. The author has an hindex of 14, co-authored 36 publications receiving 659 citations. Previous affiliations of Xuezhuang Zhao include National Institute of Advanced Industrial Science and Technology & Taiyuan University of Technology.
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Kinetic mechanism of methanol decomposition on Ni(111) surface: a theoretical study.
TL;DR: The adsorption energies of possible species and the activation energy barriers of the possible elementary reactions involved are obtained and it is confirmed that the C-O and C-H bond-breaking paths, which lead to the formation of surface methyl and hydroxyl and Hydroxymethyl and atom hydrogen, respectively, have higher energy barriers.
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Cluster and periodic DFT calculations of adsorption and activation of CO2 on the Cu(hkl) surfaces
Gui-Chang Wang,Ling Jiang,Yoshitada Morikawa,Junji Nakamura,Zunsheng Cai,Yinming Pan,Xuezhuang Zhao +6 more
TL;DR: In this article, the adsorption behavior and thermal activation of carbon dioxide on the Cu(1, 1, 1), Cu( 1, 0, 0), and Cu( 0, 1, 0) surfaces have been investigated by means of density functional theory calculations and cluster models and periodic slabs.
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Surface structure sensitivity of the water-gas shift reaction on Cu(hkl) surfaces: A theoretical study
Gui-Chang Wang,Ling Jiang,Zunsheng Cai,Yinming Pan,Xuezhuang Zhao,Wei Huang,Kechang Xie,Yong-Wang Li,Yuhan Sun,Bing Zhong +9 more
TL;DR: In this paper, the surface structure sensitivity of the water−gas shift (WGS) reaction (CO + H2O → CO2 + H 2) over the Cu(111, Cu(100), and Cu(110) surfaces has been studied by first-principles density functional calculations together with the UBI-QEP approach.
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Calculations on all possible isomers of the substituted fullerenes C58X2 (X=N,B) using semiempirical methods
TL;DR: In this article, the molecular structures of all the possible isomers of C58N2 and C58B2 have been performed using the semi-empirical methods AM1, PM3 and MNDO.
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Promotion of the water–gas shift reaction by pre-adsorbed oxygen on Cu(hkl) surfaces: a theoretical study
TL;DR: In this article, the UBI-QEP approach was used to study the water-gas shift (WGS) reaction over the oxygen-preadsorbed Cu(1, 1, 1), Cu(0, 0, 0), and Cu( 1, 1, 0) surfaces and showed that pre-adsorbed oxygen could intensify the adsorption of H, OH, and H 2 O on Cu( hkl ) surfaces.