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

محورهای موضوعی : Journal of Physical & Theoretical Chemistry

Somayyeh Ghasemlou ¹ , H. Aghaie ²

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تاریخ دریافت : 1393/02/05 تاریخ پذیرش : 1393/02/05 تاریخ انتشار : 1391/10/12

کلید واژه: DOS, HOMO-LUMO gap, NBO, Au14 nano cluster, CO oxidation, thermodynamic&#x0D, &#x0D, properties,

چکیده مقاله :

The Density of State and the Natural Bond Orbital calculations were carried out to study theoxidation of CO on Au14 nano cluster through two different mechanisms and determining the bestmechanism 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 thehighest occupied molecular orbital and the lowest unoccupied molecular orbital and its role in theadsorption phenomenon.