How TeO Defects in the MoVNbTeO Catalyst Material affect the V4+ Distribution. A Computational Study

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How TeO Defects in the MoVNbTeO Catalyst Material affect the V4+ Distribution. A Computational Study
Title:
How TeO Defects in the MoVNbTeO Catalyst Material affect the V4+ Distribution. A Computational Study
Journal Title:
The Journal of Physical Chemistry C
Publication Date:
07 May 2021
Citation:
Abstract:
We studied computationally effects of TeO defects on the distribution of reduced centers, V4+, in the MoVNbTeO M1 bulk material. To this end, we selected a distribution of V and Mo centers, constructed models with periodic boundary conditions, and applied a hybrid DFT approach. We identified two main factors that determine the stability of specific V4+ sites. (i) The proximity of a [TeO]2+ moiety increases the tendency for reducing specific vanadium sites. (ii) The stability of the system is affected by the type and the number of polaron-polaron interactions in which V4+ centers participate. Higher energy penalties result when a reduced center, V4+, is located in the vicinity of a [TeO]2+ vacancy, suggesting an increased propensity of finding fully oxidized vanadium centers, V5+, close to vacant hexagonal channels. We also present linear models that predict the energetics of systems where all channels are filled by TeO as well as one channel is void of TeO. As fully oxidized V centers, V5+, are considered pertinent to the partial selective oxidation catalysis of short alkanes, tuning the TeO defect density may be crucial for such applications.
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Funding Info:
A*STAR Science and Engineering Research Council, grant no. 1527700033
Description:
“This document is the Accepted Manuscript version of a Published Work that appeared in final form in [Journal of Physical Chemistry C] copyright © American Chemical Society after peer review and technical editing by the publisher.To access the final edited and published work see [insert ACS Articles on Request author-directed link to Published Work, see http://pubs.acs.org/page/policy/articlesonrequest/index.html].”
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