The CO2 dissociation mechanism on the small copper clusters-the influence of geometry

被引：10

作者：

Klaja, Oskar ^{[1
,2
]}

Szczygiel, Jerzy ^{[1
]}

Trawczynski, Janusz ^{[1
]}

Szyja, Bartlomiej M. ^{[1
]}

机构：

[1] Wroclaw Univ Technol, Fac Chem, Div Chem & Technol Fuels, Gdanska 7-9, PL-30344 Wroclaw, Poland

[2] Free Univ Berlin, Dept Phys, Theoret Mol Biophys Grp, Arnimallee 14, D-14195 Berlin, Germany

来源：

THEORETICAL CHEMISTRY ACCOUNTS | 2017年 / 136卷 / 09期

关键词：

FISCHER-TROPSCH SYNTHESIS; CARBON-DIOXIDE; CATALYTIC-HYDROGENATION; PINCER COMPLEX; REDUCTION; STABILITY; EMISSIONS;

D O I：

10.1007/s00214-017-2129-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The study is focused on the CO2 decomposition on small (6-, 7-, 8- and 13-atomic) Cu clusters. The mechanism of the reaction was investigated by means of the molecular dynamics approach on the DFT level of theory. We have determined that there are two possible transition-state structures for the C-O bond dissociation-one where the reaction occurs on the wall of the cluster and the other occurring on the edge formed by two Cu atoms. The reaction depends also on the charge present on the Cu cluster that could be formed in the photoactivation and charge separation on the support.

引用

页数：9

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