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.