New insight into mechanisms in water-gas-shift reaction on Au/CeO2(111): A density functional theory and kinetic study

2011 ◽  
Vol 152 ◽  
pp. 121 ◽  
Author(s):  
Ying Chen ◽  
Haifeng Wang ◽  
Robbie Burch ◽  
Christopher Hardacre ◽  
P. Hu
Keyword(s):  
Density Functional Theory ◽  
Kinetic Study ◽  
Density Functional ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Shift Reaction ◽  
Water Gas ◽  
Insight Into

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.

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