Catalytic Reactivity of CuNi Alloys toward H2O and CO Dissociation for an Efficient Water–Gas Shift: A DFT Study

2011 ◽  
Vol 116 (1) ◽  
pp. 745-752 ◽  
Author(s):  
Li-Yong Gan ◽  
Ren-Yu Tian ◽  
Xiao-Bao Yang ◽  
Hong-Duo Lu ◽  
Yu-Jun Zhao
Keyword(s):  
Water Gas Shift ◽  
Dft Study ◽  
Co Dissociation ◽  
Catalytic Reactivity ◽  
Water Gas

DFT Study of the Water–Gas Shift Reaction and Coke Formation on Ni(111) and Ni(211) Surfaces

2012 ◽  
Vol 116 (38) ◽  
pp. 20281-20291 ◽  
Author(s):  
Rafael C. Catapan ◽  
Amir A. M. Oliveira ◽  
Ying Chen ◽  
Dionisios G. Vlachos
Keyword(s):  
Coke Formation ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

DFT study of the water gas shift reaction on Ni(111), Ni(100) and Ni(110) surfaces

2016 ◽  
Vol 644 ◽  
pp. 53-63 ◽  
Author(s):  
Abas Mohsenzadeh ◽  
Tobias Richards ◽  
Kim Bolton
Keyword(s):  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas

Elucidation of the high CO2 reduction selectivity of isolated Rh supported on TiO2: a DFT study

2016 ◽  
Vol 6 (15) ◽  
pp. 6128-6136 ◽  
Author(s):  
Sicong Ma ◽  
Weiyu Song ◽  
Bing Liu ◽  
Huiling Zheng ◽  
Jianlin Deng ◽  
...  
Keyword(s):  
Co2 Reduction ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
High Co2 ◽  
Reverse Water Gas Shift ◽  
Shift Reaction ◽  
Water Gas

Methanation and reverse water-gas shift reaction are two important reactions that could happen simultaneously during the process of CO2 reduction.

Synergy between Pd and Au in a Pd–Au(100) bimetallic surface for the water gas shift reaction: a DFT study

RSC Advances ◽  
2015 ◽  
Vol 5 (58) ◽  
pp. 47066-47073 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Muhammad Siddiq ◽  
Alexandre A. Leitão
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Bimetallic Surface ◽  
Shift Reaction ◽  
Water Gas

Density functional theory calculations were performed to model a reaction relevant bimetallic surface and study the water gas shift reaction.

DFT Study of Synergistic Catalysis of the Water-Gas-Shift Reaction on Cu-Au Bimetallic Surfaces

ChemCatChem ◽  
2016 ◽  
Vol 8 (6) ◽  
pp. 1208-1217 ◽  
Author(s):  
Muhammad Adnan Saqlain ◽  
Akhtar Hussain ◽  
Dr Muhammad Siddiq ◽  
Ortwin Leenaerts ◽  
Alexandre A. Leitão
Keyword(s):  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Synergistic Catalysis ◽  
Bimetallic Surfaces ◽  
Shift Reaction ◽  
Water Gas

Explicit Roles of Au and TiO2in a Bifunctional Au/TiO2Catalyst for the Water-Gas Shift Reaction: A DFT Study

ChemCatChem ◽  
2013 ◽  
Vol 5 (8) ◽  
pp. 2479-2488 ◽  
Author(s):  
Akhtar Hussain ◽  
Jose Gracia ◽  
Ben E. Nieuwenhuys ◽  
J. W. Hans Niemantsverdriet
Keyword(s):  
Water Gas Shift ◽  
Dft Study ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas
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