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

Abstract

The adsorption and activation of CO, NO and SO gas molecules on the surface of Fe2-10 clusters were investigated. The calculated adsorption energies of –81 to –376 kJ mol−1 confirmed the chemisorption of the gases on the metal clusters. The chemical activations of the gas molecules were verified by analyzing the strength of the inter-nuclear bond by using various bond strength parameters. The metal-to-ligand charge transfers were investigated to understand the role of metals in the bond activation process. The current investigation is highly relevant to design efficient catalysts for the capture and recycling of gaseous pollutants.