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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| Veröffentlicht in: | Theoretical chemistry accounts 2017-09, Vol.136 (9), p.1-9, Article 98 |
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| container_title | Theoretical chemistry accounts |
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| creator | Klaja, Oskar Szczygieł, Jerzy Trawczyński, Janusz Szyja, Bartłomiej M. |
| description | 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. |
| doi_str_mv | 10.1007/s00214-017-2129-4 |
| format | Article |
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| 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 |
| title | The CO2 dissociation mechanism on the small copper clusters—the influence of geometry |
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