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

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Title Study of the Structure Effect on Water Adsorption by a Group of Nano Copper Clusters
 
Creator Oftadeh, M.
Totonkooban, M.
Farzi, N.
 
Subject Copper cluster
Watre adsorbtion
Density functional theory
Surface interaction
 
Description 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.
 
Publisher Sumy State University
 
Date 2014-05-27T10:46:59Z
2014-05-27T10:46:59Z
2012
 
Type Article
 
Identifier Oftadeh, M. Study of the Structure Effect on Water Adsorption by a Group of Nano Copper Clusters / M. Oftadeh, M. Totonkooban, N. Farzi // Nanomaterials: Applications & Properties (NAP-2012) : 2-nd International conference, Alushta, the Crimea, September 17-22, 2012 / Edited by: A. Pogrebnjak. - Sumy : Sumy State University, 2012. - V. 1, No3. - 03PCSI03
http://essuir.sumdu.edu.ua/handle/123456789/35138
 
Language en