Solvent effects on adsorption of CO over CuCl(111) surface: A density functional theory study

2010 ◽  
Vol 256 (22) ◽  
pp. 6717-6722 ◽  
Author(s):  
Riguang Zhang ◽  
Lixia Ling ◽  
Baojun Wang ◽  
Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Solvent Effects ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Of Co

scholarly journals Density functional theory study of the adsorption of CO on Wn (n= 16) clusters

2013 ◽  
Vol 62 (5) ◽  
pp. 053603
Author(s):  
Zhang Xiu-Rong ◽  
Wang Yang-Yang ◽  
Li Wei-Jun ◽  
Yuan Ai-Hua
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Of Co

CO-ADSORPTION CALCULATIONS OF CO AND H2O MOLECULES ON ATOMIC CU CLUSTER DEPOSITED ZNO SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

2020 ◽  
Vol 27 (03) ◽  
Author(s):  
VO THANH CONG ◽  
QUY DIEM DO ◽  
PHAM THANH TAM ◽  
VAN THANH KHUE ◽  
PHAM VAN TAT
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Co Adsorption ◽  
Surface Model ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Copper Clusters ◽  
Adsorption Of Co ◽  
Insight Into

Calculations of adsorption and reaction mechanism on ZnO  surface have been investigated. In this work, the deposition of six atomic copper clusters (6Cu) on ZnO  surface (called 6Cu/ZnO  model), using density functional theory was employed to calculate for CO and H2O co-adsorption. In performance, on ZnO  surface, 6Cu were adsorbed to obtain four stable sites of 6Cu/ZnO model, called as 6Cu-I, 6Cu-II, 6Cu-III, and 6Cu-IV. The calculated results found that the 6Cu-IV was the most stable surface model, thus, used to examine the co-adsorption of CO and H2O molecules. Further, CO and H2O co-adsorption on ZnO  surface were calculated also to compare with 6Cu/ZnO surface. Based on co-adsorption energy calculations indicated that CO and H2O co-adsorption on 6Cu/ZnO surface were more favorable than on ZnO  surface. The studied results will provide an insight into the effective adsorption of cluster on ZnO-based surface by deposition.

Adsorption of CO on the O2 pre-adsorbed LaFeO3 (0 1 0) surface: A density functional theory study

2011 ◽  
Vol 11 (6) ◽  
pp. 1278-1281 ◽  
Author(s):  
Lihui Sun ◽  
Jifan Hu ◽  
Ling Zhang ◽  
Feng Gao ◽  
Yongjia Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption Of Co
Sign in / Sign up

Export Citation Format

Share Document