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

Document Type : Research Paper




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