Probing the Positions of TeO Moieties in the Channels of the MoVNbTeO M1 Catalyst: A Density Functional Theory Model Study
Catalysis Letters, ISSN: 1572-879X, Vol: 151, Issue: 10, Page: 2884-2893
2021
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Article Description
Abstract: With hybrid DFT calculations applied to periodic models of the bulk MoVNbTeO M1 catalyst, we examined how [TeO] species in the hexagonal channels of this material stabilize nearby reduced metal centers. In particular, an S2(Mo) site, with adjacent [TeO] moieties at both sides, is calculated to be reduced to Mo. The modeling study presented offers insight into how the redox behavior of V and Mo centers, a crucial aspect of the M1 catalyst for the selective partial oxidation of small hydrocarbons, may be fine-tuned via TeO moieties at various distances from the metal centers. Graphic Abstract: TeO moieties in hexagonal channels, adjacent on either side of an S2(Mo) center, stabilize a gap state at the Mo center, facilitating its reduction to Mo.[Figure not available: see fulltext.].
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85099917369&origin=inward; http://dx.doi.org/10.1007/s10562-021-03538-3; https://link.springer.com/10.1007/s10562-021-03538-3; https://link.springer.com/content/pdf/10.1007/s10562-021-03538-3.pdf; https://link.springer.com/article/10.1007/s10562-021-03538-3/fulltext.html; https://dx.doi.org/10.1007/s10562-021-03538-3; https://link.springer.com/article/10.1007/s10562-021-03538-3
Springer Science and Business Media LLC
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