Adsorption Behaviour of CO Molecule on Mg16M—O2 Nanostructures (M=Be, Mg, and Ca): A DFT Study

In this study, density functional theory (DFT) calculations were performed to investigate the adsorption of CO molecule (via O and C atoms) on the surface of Mg16M— O2 (M=Be, Mg, and, Ca) nanostructures, M is the central atom, at the CAM-B3LYP/6- 311+g(d) level of theory. The electronic properties of Mg16M—O2 nanostructures were significantly affected by the adsorption of the CO molecule. The NBO analysis revealed a charge transfer from the adsorbed CO molecule to the Mg16M—O2 nanostructure. Based on the adsorption energies and enthalpies, a thermodynamically favorable chemisorption process was predicted. The adsorption and binding energy values of the CO molecule (via both O and C atoms) over the Mg16M—O2 nanostructures have increased with increasing the atomic radius of the central atom in the nanostructures through a chemical and exothermic reaction. The Mg16CaO2―CO complex with the smallest bond distance and the largest adsorption energy shows the most tendency to adsorb carbon monoxide molecule.