Theoretical thermodynamic study of CO and O2 Adsorption on Au14 Nano Cluster

Abstract

The Density of State and the Natural Bond Orbital calculations were carried out to study the<br />oxidation of CO on Au14 nano cluster through two different mechanisms and determining the best<br />mechanism for the reaction. Chemisorption of O2 and CO on the nano cluster led to change in energy,<br />density of state and its thermodynamic properties. We calculated the energy band gap between the<br />highest occupied molecular orbital and the lowest unoccupied molecular orbital and its role in the<br />adsorption phenomenon.