Please use this identifier to cite or link to this item: http://essuir.sumdu.edu.ua/handle/123456789/35138
Or use following links to share this resource in social networks: Recommend this item
Title Study of the Structure Effect on Water Adsorption by a Group of Nano Copper Clusters
Authors Oftadeh, M.
Totonkooban, M.
Farzi, N.
ORCID
Keywords Copper cluster
Watre adsorbtion
Density functional theory
Surface interaction
Type Conference Papers
Date of Issue 2012
URI http://essuir.sumdu.edu.ua/handle/123456789/35138
Publisher Sumy State University
License
Citation 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
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
Appears in Collections: Наукові видання (ЕлІТ)

Views

China China
19156022
France France
1
Germany Germany
6
Greece Greece
1
Indonesia Indonesia
1
Iran Iran
6
Iraq Iraq
2
Ireland Ireland
411181
Japan Japan
1
Lithuania Lithuania
1
Morocco Morocco
1
Netherlands Netherlands
1
Russia Russia
10
Sweden Sweden
1
Turkey Turkey
2
Ukraine Ukraine
7442694
United Kingdom United Kingdom
3723493
United States United States
92362064
Unknown Country Unknown Country
59
Vietnam Vietnam
12873

Downloads

Canada Canada
1
China China
92362064
France France
1
Germany Germany
2
India India
1
Iran Iran
1
Ireland Ireland
1
Japan Japan
1
Lithuania Lithuania
1
Singapore Singapore
1
Sweden Sweden
1
Ukraine Ukraine
19156022
United Kingdom United Kingdom
1
United States United States
123108420
Unknown Country Unknown Country
43
Vietnam Vietnam
1

Files

File Size Format Downloads
princon_2012_1_3_48.pdf 242.63 kB Adobe PDF 234626562

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.