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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
Source PublicationCHEMISTRY-A EUROPEAN JOURNAL
ISSN0947-6539
Volume22Issue:6Pages:2092—2099
Subtype期刊文献
AbstractSingle-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.
KeywordDensity-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
Indexed BySCI
Language英语
WOS IDWOS:000368925200029
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/25892
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorGao, 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.
Recommended Citation
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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