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

The CO2 dissociation mechanism on the small copper clusters—the influence of geometry 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. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Theoretical Chemistry Accounts Springer Journals

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

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Publisher
Springer Journals
Copyright
Copyright © 2017 by The Author(s)
Subject
Chemistry; Theoretical and Computational Chemistry; Inorganic Chemistry; Organic Chemistry; Physical Chemistry; Atomic/Molecular Structure and Spectra
ISSN
1432-881X
eISSN
1432-2234
D.O.I.
10.1007/s00214-017-2129-4
Publisher site
See Article on Publisher Site

Abstract

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.

Journal

Theoretical Chemistry AccountsSpringer Journals

Published: Aug 19, 2017

References

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