Adsorption of CO, NO and SO on Fe2-10 clusters: A computational investigation on the metal catalysed activation of atmospheric pollutants

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

“…[49][50][51] Additionally, the method had shown an acceptable accuracy as that of the computationally costly methods, such as, CCSD(T), MCPF, CASSCF, while predicting the experimental data of the transition metal (including cobalt) containing molecules. 40,48,52 All the calculations were carried out using the Turbomole program package. 53 We have used tight convergence criteria for optimizing the geometries (10 -6 Hartree) using unrestricted Hartree Fock approximations.…”

“…Recently, we have reported a study on the adsorption of CO, NO and SO on Fe2-10 clusters, where, we have explained the activation of the CO, NO and SO molecule upon adsorption on the iron clusters. 48 The binding mode of pollutant molecules may be affected by the size-specific electronic and geometric structures of the cobalt clusters. To better understand the above, in the present article, we have investigated the cluster size-dependent adsorption and activation of the monoxides of carbon, nitrogen, and sulphur…”