A combined bond-valence and periodic DFT study of the active sites in M1 phase of MoVTeNbO composite oxide catalyst

Yihan Zhu, Weimin Lu*, Xue Dong, Yang Wang, Fei Ma

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Scopus citations

Abstract

A combined bond-valence and periodic DFT study was carried out to interpret the nature of the d electrons in the active sites of the MoVTeNbO composite oxide catalyst (M1 phase). On investigating all the possible distribution of the coupled d electrons and oxygen vacancies, the most efficient combination of M-M-Te (M = Mo or V) active sites for propane selective oxidation has been argued. Besides, MoO6 octahedra primarily stabilizes the crystal structure of M1 phase by attaining strong covalent Mo-O bonding in the equatorial plane, while VO6 octahedra plays a minor role. Nb species that has been considered to stabilize the M1 phase was found to have mainly ionic interactions with the framework and act as a structure-directing agent in forming the pentagonal channels in the M1 phase.

Original languageEnglish (US)
Pages (from-to)1286-1292
Number of pages7
JournalCuihua Xuebao/Chinese Journal of Catalysis
Volume31
Issue number10
DOIs
StatePublished - Oct 1 2010

Keywords

  • Active site
  • Bond-valence
  • Composite oxide
  • Density-functional theory (DFT)
  • Molybdenum
  • Niobium
  • Propane
  • Selective oxidation
  • Tellurium
  • Vanadium

ASJC Scopus subject areas

  • Catalysis
  • Chemistry(all)

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