Quantum chemical simulation of propylene oxidation on Ag 20

Yu. G. Polynskaya; D. A. Pichugina; A. V. Beletskaya; N. E. Kuz’menko

doi:10.1134/S0023158416020099

Quantum chemical simulation of propylene oxidation on Ag₂₀

Autores: Polynskaya Y.G.¹, Pichugina D.A.¹, Beletskaya A.V.¹, Kuz’menko N.E.¹
Afiliações:
1. Faculty of Chemistry
Edição: Volume 57, Nº 2 (2016)
Páginas: 184-190
Seção: Article
URL: https://journals.rcsi.science/0023-1584/article/view/162394
DOI: https://doi.org/10.1134/S0023158416020099
ID: 162394

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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.