Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation
Han, ZK; Gao, Y; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China.
2016
发表期刊CHEMISTRY-A EUROPEAN JOURNAL
ISSN0947-6539
卷号22期号:6页码:2092—2099
文章类型期刊文献
摘要Single-atom catalysts have attracted wide attention owing to their extremely high atom efficiency and activities. In this paper, we applied density functional theory with the inclusion of the on-site Coulomb interaction (DFT+U) to investigate water adsorption and dissociation on clean CeO2(111) surfaces and single transition metal atoms (STMAs) adsorbed on the CeO2(111) surface. It is found that the most stable water configuration is molecular adsorption on the clean CeO2(111) surface and dissociative adsorption on STMA/CeO2(111) surfaces, respectively. In addition, our results indicate that the more the electrons that transfer from STMA to the ceria substrate, the stronger the binding energies between the STMA and ceria surfaces. A linear relationship is identified between the water dissociation barriers and the d band centers of STMA, known as the generalized BrOnsted-Evans-Polanyi principle. By combining the oxygen spillovers, single-atom dispersion stabilities, and water dissociation barriers, Zn, Cr, and V are identified as potential candidates for the future design of ceria-supported single-atom catalysts for reactions in which the dissociation of water plays an important role, such as the water-gas shift reaction.
关键词Density-functional Theory Total-energy Calculations Gas Shift Reaction Wave Basis-set Ceo2(111) Surface Co Oxidation Electronic-structure Reduced Surfaces Oxygen Vacancy Active-sites
DOI10.1002/chem.201504588
收录类别SCI
语种英语
WOS记录号WOS:000368925200029
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25892
专题中科院上海应用物理研究所2011-2018年
通讯作者Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Interfacial Water, Shanghai 201800, Peoples R China.; Gao, Y (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China.
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GB/T 7714
Han, ZK,Gao, Y,Gao, Y ,et al. Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation[J]. CHEMISTRY-A EUROPEAN JOURNAL,2016,22(6):2092—2099.
APA Han, ZK,Gao, Y,Gao, Y ,&Gao, Y .(2016).Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation.CHEMISTRY-A EUROPEAN JOURNAL,22(6),2092—2099.
MLA Han, ZK,et al."Water Adsorption and Dissociation on Ceria-Supported Single-Atom Catalysts: A First-Principles DFT plus U Investigation".CHEMISTRY-A EUROPEAN JOURNAL 22.6(2016):2092—2099.
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