Computational Investigation on Adsorption and Activation of Atmospheric Pollutants CO, NO and SO on Small Cobalt Clusters

Abstract

The adsorption of CO, NO and SO on cobalt clusters (Co2-7) were investigated using density functional theory. The adsorption energy supports efficient chemisorption of greenhouse gases on the cobalt clusters, with CO and NO forming one to three Co-C and Co-N bonds, respectively, the first being the most stable. The SO formed bidentate complexes with Co-S and Co-O bonds in ConSO structures, displaying notably high adsorption energy. The interactions between Con clusters and gas molecules (G) result in weakened bonds of CO, NO, and SO, evident through increased bond lengths, red-shifted frequencies, and lowered local vibrational force constants in ConG complexes. The results with Bond weakening and charge transfer from metal to gas molecules suggest strong catalytic potential for small cobalt clusters in activating gas molecules. The current research findings hold significance in the quest for efficient catalytic processes to capture and recycle gaseous pollutants, contributing to a sustainable future.