Adsorption and Activation of CO2 on the Surface of Nin Clusters (n=2 to 6, 8): An Insight from DFT study

Here, we have conducted a thorough investigation of the CO2 activation process on Nin clusters (n=2 to 6, 8) using density functional theory. The activation processes and CO2 adsorption energies are significantly influenced by the clusters that are selected. The number of Ni clusters, the HOMO–LUMO gap, and the charge transfer from cluster to CO2 molecule all affect the CO2 activation efficiency. According to our findings, the Ni4 cluster has a high adsorption energy and, by transferring the charge that can be identified by Mulliken charge analysis, it also considerably alters the bond length and bond angle of the CO2 molecule. Therefore, Ni4 and Ni5 in particular may be useful catalysts for the CO2 molecule’s activation.