Unique Electronic and Structural Effects in Vanadia/Ceria-Catalyzed Reactions

Xin Ping Wu, Xue Qing Gong

Research output: Contribution to journalArticlepeer-review

23 Scopus citations

Abstract

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 VO3- and VO4-type monomeric vanadia species are determined to participate in the whole ODH reaction processes and help to reduce the barriers at various steps.

Original languageEnglish (US)
Pages (from-to)13228-13231
Number of pages4
JournalJournal of the American Chemical Society
Volume137
Issue number41
DOIs
StatePublished - Oct 21 2015

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