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.

Density Functional Theory Study of CO Adsorption and Dissociation on Molybdenum(100)

2007 ◽  
Vol 111 (36) ◽  
pp. 13473-13480 ◽  
Author(s):  
Freek J. E. Scheijen ◽  
J. W. (Hans) Niemantsverdriet ◽  
Daniel Curulla Ferré
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorption And Dissociation

DENSITY FUNCTIONAL THEORY STUDY OF H2O ADSORPTION AND DISSOCIATION ON Al (111) SURFACE

2013 ◽  
Vol 12 (05) ◽  
pp. 1350035 ◽  
Author(s):  
LIXIA YANG ◽  
XIAOLI LEI ◽  
JUN FENG ◽  
YUXIN ZHANG ◽  
MINGXING LIU
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Catalytic Effect ◽  
Geometry Optimization ◽  
Vacancy Defect ◽  
Hydroxyl Group ◽  
Dissociation Pathway ◽  
Functional Theory ◽  
Lower Activation ◽  
Adsorption And Dissociation

Comparative study about the adsorption and dissociation behaviors of H2O molecule on clean and vacancy defective Al (111) surface was conducted by extensive density functional theory (DFT) calculations, the interaction mechanisms between H2O molecule and Al (111) surface were also figured out. Geometry optimization results indicated that H2O molecule was apt to be adsorbed at top site on these two kinds of surfaces, whereas, the adsorption configurations, the adsorption type and inclination of H2O molecule planes away from the normal were different. The calculated adsorption energies demonstrated that the adsorption of H2O molecule occurred more readily on vacancy defective Al (111) surface. The electron density distribution indicated that the vacancy defect enhanced the interactions between H2O molecule and surface Al atoms. Further analysis of the density of states (DOS) showed that the vacancy defect increased the number of bonding electrons between H2O molecule and surface Al atoms. The detailed exploration of dissociation pathways demonstrated that the dissociation of H2O molecule on these two kinds of surfaces was a two-step process: (1) H2O → H + OH , (2) OH → H + O . However, for each step the dissociation pathway variations on vacancy defective Al (111) surface were different with those on clean Al (111) surface. Compared with the first step, the dissociation of hydroxyl group into O atom and H atom was kinetically difficult. The calculated lower activation energy barriers on vacancy defective Al (111) surface showed that the vacancy defect had catalytic effect for the dissociation of H2O molecule to some extent, especially for the first step.

Insights from Density Functional Theory Calculations into the Effects of the Adsorption and Dissociation of Water on the Surface Properties of Zinc Diphosphide (ZnP2) Nanocrystals

2021 ◽  
Author(s):  
Barbara Farkas ◽  
Aleksandar Zivkovic ◽  
Veikko Uahengo ◽  
Nelson Yaw Dzade ◽  
Nora Henriette De Leeuw
Keyword(s):  
Density Functional Theory ◽  
Surface Structure ◽  
Surface Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Photovoltaic Applications ◽  
Zinc Diphosphide ◽  
Adsorption And Dissociation

Zinc phosphides (ZnP2 and Zn3P2) are emerging absorber materials for photovoltaic applications owing to their abundancy and non-toxic nature. Herein, we provide a comprehensive characterisation of the surface structure, composition,...

Suppression by Pt of CO adsorption and dissociation and methane formation on Fe5C2(100) surfaces

2018 ◽  
Vol 20 (39) ◽  
pp. 25246-25255 ◽  
Author(s):  
Yurong He ◽  
Peng Zhao ◽  
Jinjia Liu ◽  
Wenping Guo ◽  
Yong Yang ◽  
...  
Keyword(s):  
Density Functional ◽  
Co Adsorption ◽  
Density Functional Theory Method ◽  
Methane Formation ◽  
Fischer Tropsch ◽  
Functional Theory ◽  
Spin Polarized ◽  
Synthesis Catalysts ◽  
Iron Based ◽  
Adsorption And Dissociation

To understand the chemical origin of platinum promotion effects on iron based Fischer–Tropsch synthesis catalysts, the effects of Pt on CO adsorption and dissociation as well as surface carbon hydrogenation on the Fe5C2(100) facet with different surface C* contents have been studied using the spin-polarized density functional theory method.

scholarly journals Adsorption and dissociation behavior of H2 on PuH2 (100), (110) and (111) surfaces: a density functional theory+U study

RSC Advances ◽  
2020 ◽  
Vol 10 (33) ◽  
pp. 19576-19586
Author(s):  
Wenhua Luo ◽  
Lei Wan ◽  
Gan Li ◽  
Tao Gao
Keyword(s):  
Density Functional Theory ◽  
Coulomb Interaction ◽  
Density Functional ◽  
Theory U ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Adsorption And Dissociation

The density functional theory (DFT) and DFT plus correction for on-site Coulomb interaction (DFT+U) method were performed to investigate the adsorption and dissociation of H2 on PuH2 (100), (110) and (111) surfaces.

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