Density Functional Theory of Water−Gas Shift Reaction on Molybdenum Carbide

2005 ◽  
Vol 109 (43) ◽  
pp. 20415-20423 ◽  
Author(s):  
Hiroyuki Tominaga ◽  
Masatoshi Nagai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Molybdenum Carbide ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Shift Reaction ◽  
Water Gas

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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