| 标题 |
THEORETICAL THERMODYNAMIC STUDY OF CO AND OADSORPTION ON AUNANO CLUSTER
CO和O在AUNANO团簇上吸附的理论热力学研究
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| 其它 | The Density of State and the Natural Bond Orbital calculations were carried out to study the oxidation of CO on Aunano cluster through two different mechanisms and determining the best mechanism for the reaction. Chemisorption of Oand 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. |
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