Theoretical Chemistry Accounts
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.