Email this article Quantum chemical simulation of propylene oxidation on Ag20
- Authors: Polynskaya Y.G.1, Pichugina D.A.1, Beletskaya A.V.1, Kuz’menko N.E.1
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Affiliations:
- Faculty of Chemistry
- Issue: Vol 57, No 2 (2016)
- Pages: 184-190
- Section: Article
- URL: https://journals.rcsi.science/0023-1584/article/view/162394
- DOI: https://doi.org/10.1134/S0023158416020099
- ID: 162394
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Abstract
The adsorption of atomic oxygen and the mechanism of propylene (C3H6) oxidation to oxide (C3H6O) on an Ag20 tetrahedral cluster were studied using density functional theory. The effects of cluster structure and active site structure on the mechanism of this reaction were considered. The oxidation of C3H6 can occur both on an edge and at the apex of the silver cluster. The C3H6O formation steps on the cluster edge are characterized by lower activation energies.
About the authors
Yu. G. Polynskaya
Faculty of Chemistry
Author for correspondence.
Email: Julia.g.snyga@gmail.com
Russian Federation, Moscow, 119991
D. A. Pichugina
Faculty of Chemistry
Email: Julia.g.snyga@gmail.com
Russian Federation, Moscow, 119991
A. V. Beletskaya
Faculty of Chemistry
Email: Julia.g.snyga@gmail.com
Russian Federation, Moscow, 119991
N. E. Kuz’menko
Faculty of Chemistry
Email: Julia.g.snyga@gmail.com
Russian Federation, Moscow, 119991
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