Study of the Structure Effect on Water Adsorption by a Group of Nano Copper Clusters

Abstract

According to the previous studies, water adsorption energy on the metal surface like as Cu strongly dependent to the structure surface and the size. During the study of the mechanism of the interaction of water and Cu in water gas shift reaction (WGSR) (CO + H2O CO2 + H2), it has been determined Cu is active site of catalysis. These studies inspired the authors to consider theoretically the effect of the structure in the process of the water adsorption in order to select the suitable structures of the copper clusters, Cu10, for H2 releasing in the fuel cells at B3LYP/6-31G level of theory. The results showed the distinct effect of the structure on the type of adsorption process (physical or chemical) through three structure of Cu10 (I, II, III structures, Fig. 1). The structures I and II showed physical surface adsorption in reaction with water and the structure III showed chemical adsorption with H2 releasing. The adsorption energies are 0.38 ,1.15 ,-28.27 (kcal/mol) and ΔGads are 11.14, 13.49, -20.12 (kcal/mol), respectively. When you are citing the document, use the following link http://essuir.sumdu.edu.ua/handle/123456789/35138