PlumX Metrics
Embed PlumX Metrics

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
  • 6
    Citations
  • 0
    Usage
  • 7
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

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.].

Provide Feedback

Have ideas for a new metric? Would you like to see something else here?Let us know