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

The study is focused on the CO 2 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–...

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Bibliographic Details
Published in:Theoretical chemistry accounts 2017-09, Vol.136 (9), p.1-9, Article 98
Main Authors: Klaja, Oskar, Szczygieł, Jerzy, Trawczyński, Janusz, Szyja, Bartłomiej M.
Format: Article
Language:English
Subjects:
Atomic/Molecular Structure and Spectra
Beryllium
Carbon dioxide
Chemistry
Chemistry and Materials Science
Clusters
Copper
Economic impact
Inorganic Chemistry
Molecular dynamics
Organic Chemistry
Physical Chemistry
Regular Article
Theoretical and Computational Chemistry
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Summary:The study is focused on the CO 2 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.
ISSN:1432-881X
1432-2234
DOI:10.1007/s00214-017-2129-4