Coverage-Dependent CO Adsorption and Dissociation Mechanisms on Iron Surfaces from DFT Computations

ACS Catalysis ◽  
2014 ◽  
Vol 4 (6) ◽  
pp. 1991-2005 ◽  
Author(s):  
Tao Wang ◽  
Xin-Xin Tian ◽  
Yong-Wang Li ◽  
Jianguo Wang ◽  
Matthias Beller ◽  
...  
Keyword(s):  
Co Adsorption ◽  
Dft Computations ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

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.

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.

Mechanistic Insight into H2S Adsorption and Dissociation on MoP(010): A Density Functional Investigation

2017 ◽  
Vol 1142 ◽  
pp. 300-305
Author(s):  
Gui Xia Li ◽  
Hou Yu Zhu ◽  
Lian Ming Zhao ◽  
Wen Yue Guo ◽  
Xiao Qing Lu ◽  
...  
Keyword(s):  
Density Functional ◽  
Co Adsorption ◽  
Adsorbed Species ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Structure Sensitive ◽  
Bond Scission ◽  
Functional Investigation ◽  
Adsorption And Dissociation ◽  
Insight Into

H2S adsorption and dissociation on MoP(010) were investigated using density functional theory (DFT) together with periodic slab models. Several different possibilities for H2S, SH, S and H adsorption were considered. Our results show that the H2S, SH and H prefer to adsorb at bridge site, while S adsorbs preferentially at hcp and bridge sites. Additionally, the optimum co-adsorption configurations for SH/H and S/H were determined. The results indicate that the co-adsorbed species repel each other slightly on MoP(010) surface. Finally, the potential energy profile of H2S dissociation on MoP(010) surface was given out. The dissociation energy barriers of the S–H bond scission exhibit that H2S prefers to dissociate on MoP(010) surface. When compared with MoP(001) surface, the obvious differences in H2S decomposition arise demonstrate that the MoP-based catalysts are structure-sensitive.

First principles study of the adsorption and dissociation mechanisms of H2S on a TiO2anatase (001) surface

RSC Advances ◽  
2016 ◽  
Vol 6 (10) ◽  
pp. 7941-7949 ◽  
Author(s):  
Naeem Shahzad ◽  
Akhtar Hussain ◽  
Naeem Mustafa ◽  
Nisar Ali ◽  
Mohammed Benali Kanoun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculation ◽  
Functional Theory ◽  
P Adsorption ◽  
First Principles Study ◽  
The Density Functional Theory ◽  
Dissociation Mechanisms ◽  
Adsorption And Dissociation

Adsorption and dissociation mechanisms of H2S on a TiO2(001) surface were elucidated using first principles calculation based on the density functional theory.

Theoretical studies of CO adsorption and dissociation on Ru in presence of Cl or MoO x

1993 ◽  
Vol 19 (1) ◽  
pp. 43-53 ◽  
Author(s):  
A. Juan ◽  
D. E. Damiani ◽  
N. J. Castellani
Keyword(s):  
Co Adsorption ◽  
Theoretical Studies ◽  
Adsorption And Dissociation

Theoretical Model for CO Adsorption and Dissociation on Clean and K-Doped β-Mo2C Surfaces

2012 ◽  
Vol 116 (46) ◽  
pp. 24573-24581 ◽  
Author(s):  
Carolina Pistonesi ◽  
María Estela Pronsato ◽  
László Bugyi ◽  
Alfredo Juan
Keyword(s):  
Theoretical Model ◽  
Co Adsorption ◽  
Adsorption And Dissociation

Developing ReaxFF to Visit CO Adsorption and Dissociation on Iron Surfaces

2018 ◽  
Vol 122 (48) ◽  
pp. 27582-27589 ◽  
Author(s):  
Kuan Lu ◽  
Yurong He ◽  
Chun-Fang Huo ◽  
Wen-Ping Guo ◽  
Qing Peng ◽  
...  
Keyword(s):  
Co Adsorption ◽  
Adsorption And Dissociation

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
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