Do Ni/Cu and Cu/Ni Alloys have Different Catalytic Performances towards Water-Gas Shift? A Density Functional Theory Investigation

ChemPhysChem ◽  
2014 ◽  
Vol 15 (12) ◽  
pp. 2490-2496 ◽  
Author(s):  
Yu Cheng Huang ◽  
Tao Zhou ◽  
Hai Liu ◽  
ChongYi Ling ◽  
SuFan Wang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Water Gas Shift ◽  
Functional Theory ◽  
Ni Alloys ◽  
Water Gas ◽  
Catalytic Performances

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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