Molecular dynamics study on vanadium pentoxide

Xilin Yin, Akira Endou, Ryuji Miura, Adil Fahmi, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Kazuo Teraishi, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

5 Citations (Scopus)

Abstract

We have studied bulk structure and three low-index surfaces of V2O5 using molecular dynamics (MD) simulation. The calculated infra-red (IR) absorption bands of V2O5 bulk structure are consistent with the experimental result. The (0 0 1) surface was calculated to be the most stable, small energy difference between the (0 0 1) surface and bulk corresponds their similarity. Atoms with small coordination relax much more than bulk like atoms, they undergo vertical as well as lateral relaxations in order to compensate the missing bonds at the top layer. The driving force which determines the direction of relaxation seems to be the improvement of local environments of the top layer atoms. The vanadyl oxygens exposed to the (0 0 1) and (0 1 0) as well as (1 0 0) surfaces seem to act as active sites in the oxidation process of hydrocarbons.

Original languageEnglish
Pages (from-to)114-118
Number of pages5
JournalComputational Materials Science
Volume14
Issue number1-4
DOIs
Publication statusPublished - 1999 Feb

Keywords

  • Active site
  • Atomic relaxation
  • Molecular dynamics simulation
  • Surface
  • VO

ASJC Scopus subject areas

  • Computer Science(all)
  • Chemistry(all)
  • Materials Science(all)
  • Mechanics of Materials
  • Physics and Astronomy(all)
  • Computational Mathematics

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