Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions.
Vanadia/ceria supported catalysts exhibit ultrahigh catalytic activities in oxidative dehydrogenation (ODH) reactions. Here, we performed systematic density functional theory calculations to illustrate the underlying mechanisms. It is found that unique electronic and structural effects are both cruc...
| Published in: | Journal of the American Chemical Society Vol. 137; no. 41; pp. 13228 - 13232 |
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| Main Authors: | , |
| Format: | Article |
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American Chemical Society
10/21/2015
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| Online Access: | View this record in EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=111067672&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 111067672 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 10/21/2015 vid: 137 iid: 41 pid: 997 pub: American Chemical Society artinfo: ui: 111067672 10.1021/jacs.5b07939 ppf: 13228 ppct: 4 formats: tig: atl: Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions. aug: au: Xin-Ping Wu Xue-Qing Gong affil: Key Laboratory for Advanced Materials, Centre for Computational Chemistry, and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai 200237, People's Republic of China su: Vanadium compounds Cerium oxides Oxidative dehydrogenation Density functional theory Chemisorption sug: subj: Vanadium compounds Cerium oxides Oxidative dehydrogenation Density functional theory Chemisorption ab: Vanadia/ceria supported catalysts exhibit ultrahigh catalytic activities in oxidative dehydrogenation (ODH) reactions. Here, we performed systematic density functional theory calculations to illustrate the underlying mechanisms. It is found that unique electronic and structural effects are both crucial in the catalytic processes. Calculations of the catalytic performance of different oxygen species in oxidation of methanol to formaldehyde suggested that the oxygen of the interface V--O--Ce group is catalytically more active, especially when H adsorption energy is small, indicating the strong structural effect in the vanadia/ceria supported catalyst. In addition, new empty localized states of O 2p generated in a ceria-supported system through depositing VO and VO-type monomeric vanadia species are determined to participate in the whole ODH reaction processes and help to reduce the barriers at various steps. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2015 holdings: @attributes: islocal: N |
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