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Comparative study of the interaction of O2 and C2H4 with small vanadium clusters from density functional theory.

Authors
  • Du, Jinli1
  • Yang, Mingli
  • Wang, Jinlan
  • 1 Department of Physics, Southeast University, Nanjing, 211189, China. , (China)
Type
Published Article
Journal
The Journal of Physical Chemistry A
Publisher
American Chemical Society
Publication Date
Sep 22, 2011
Volume
115
Issue
37
Pages
10259–10265
Identifiers
DOI: 10.1021/jp206108u
PMID: 21842908
Source
Medline
License
Unknown

Abstract

We have studied C(2)H(4) and O(2) molecules separately or simultaneously for adsorption on V(n) (n = 2-8) clusters, and V(n) clusters catalyzed ethylene oxidation to acetaldehyde using spin-polarized density functional theory calculations. Molecular adsorption and clear size-dependent adsorption energy are predicted for C(2)H(4). O(2) is dissociately adsorbed with nearly constant adsorption energy. In the case of coadsorption, O(2) and C(2)H(4) adsorb on the V(n) surface simultaneously. Each keeps the same adsorption form, molecular or dissociative, as in separate adsorption. The noted cooperative effect is noted in C(2)H(4) and O(2) coadsorption, which activates the C-C double bond of C(2)H(4) and favors its oxidization. Furthermore, both the separate and coadsorptions result in magnetic enhancement or reduction of V(n), which is found to be dependent on the cluster size and the adsorbates. In addition, we reveal the reaction mechanism of V(2) (V(6))-catalyzed ethylene oxidation to acetaldehyde and find the overall reaction is exothermic and barrierless.

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