Quantum chemical simulation of propylene oxidation on Ag20
- 作者: Polynskaya Y.G.1, Pichugina D.A.1, Beletskaya A.V.1, Kuz’menko N.E.1
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隶属关系:
- Faculty of Chemistry
- 期: 卷 57, 编号 2 (2016)
- 页面: 184-190
- 栏目: Article
- URL: https://journal-vniispk.ru/0023-1584/article/view/162394
- DOI: https://doi.org/10.1134/S0023158416020099
- ID: 162394
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详细
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.
作者简介
Yu. Polynskaya
Faculty of Chemistry
编辑信件的主要联系方式.
Email: Julia.g.snyga@gmail.com
俄罗斯联邦, Moscow, 119991
D. Pichugina
Faculty of Chemistry
Email: Julia.g.snyga@gmail.com
俄罗斯联邦, Moscow, 119991
A. Beletskaya
Faculty of Chemistry
Email: Julia.g.snyga@gmail.com
俄罗斯联邦, Moscow, 119991
N. Kuz’menko
Faculty of Chemistry
Email: Julia.g.snyga@gmail.com
俄罗斯联邦, Moscow, 119991
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