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

Adsorption of CO on the rutile TiO2(110) surface: a dispersion-corrected density functional theory study

2017 ◽  
Vol 19 (3) ◽  
pp. 2487-2494 ◽  
Author(s):  
João P. Prates Ramalho ◽  
Francesc Illas ◽  
José R. B. Gomes
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Rutile Tio2 ◽  
Adsorption Of Co

The geometry, energy and stretching frequency of carbon monoxide on the rutile TiO2(110) surface for coverages between 0.125 and 1.5 ML are investigated by means of density functional theory calculations.

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