Coverage dependent adsorption and co-adsorption of CO and H2 on the CdI2-antitype metallic Mo2C(001) surface

2015 ◽  
Vol 17 (3) ◽  
pp. 1907-1917 ◽  
Author(s):  
Tao Wang ◽  
Xinxin Tian ◽  
Yong Yang ◽  
Yong-Wang Li ◽  
Jianguo Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
Surface Termination ◽  
Adsorption Of Co

The adsorption and co-adsorption of CO and H2 at different coverage on the CdI2-antitype metallic Mo2C(001) surface termination have been systematically computed at the level of periodic density functional theory.

High coverage adsorption and co-adsorption of CO and H2 on Ru(0001) from DFT and thermodynamics

2015 ◽  
Vol 17 (29) ◽  
pp. 19446-19456 ◽  
Author(s):  
Peng Zhao ◽  
Yurong He ◽  
Dong-Bo Cao ◽  
Xiaodong Wen ◽  
Hongwei Xiang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
High Coverage ◽  
Functional Theory ◽  
Adsorption Of Co ◽  
Atomistic Thermodynamics

The adsorption and co-adsorption of CO and H2 at different coverages on p(4 × 4) Ru(0001) have been computed using periodic density functional theory (GGA-RPBE) and atomistic thermodynamics.

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.

scholarly journals CO-ADSORPTION OF CO, H2O AND MECHANISM OF WATER GAS SHIFT REACTION ON ZnO CATALYST SURFACE: A DENSITY FUNCTIONAL THEORY STUDY

2018 ◽  
Vol 55 (6A) ◽  
pp. 95
Author(s):  
Vo Thanh Cong
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalyst Surface ◽  
Co Adsorption ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Adsorption Of Co ◽  
Shift Reaction ◽  
Water Gas

In this works, co-adsorption of CO, H2O and mechanism calculations of water gas shift reaction (WGSR) on ZnOcatalyst surface using the density functional theory (DFT) was investigated. Performing the most stable site of co-adsorbed CO and H2O with configuration and adsorption energy on the catalyst surface were indentified. The carboxyl mechanism of WGSR was proposed and examined then. Based on carboxyl mechanism, the beginning of reaction pathway with the most stable co-adsorbed CO and H2O configuration as initial state on ZnOcatalyst surface was considered. The resulted calculations pointed out that the pathway of WGSR mechanisms on the surface was favorable kinetically with rate-determining steps of 1.56 eV.

Mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface

2017 ◽  
Vol 19 (3) ◽  
pp. 2186-2192 ◽  
Author(s):  
Xinxin Tian ◽  
Tao Wang ◽  
Haijun Jiao
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Functional Theory ◽  
Adsorption And Dissociation

The mechanism of coverage dependent CO adsorption and dissociation on the Mo(100) surface was investigated using periodic density functional theory.

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
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