Mechanism of Methanol Synthesis on Ni(110)

2021 ◽  
Author(s):  
Guowen Peng ◽  
Lang Xu ◽  
Vanda Glezakou ◽  
Manos Mavrikakis
Keyword(s):  
Density Functional Theory ◽  
Methanol Synthesis ◽  
Density Functional ◽  
Co Hydrogenation ◽  
Water Gas Shift ◽  
Side Reactions ◽  
Functional Theory ◽  
Water Gas

Planewave density functional theory (DFT-PW91) calculations are employed to study the methanol synthesis through CO2 and CO hydrogenation, as well as the two side reactions: the water gas shift (WGS)...

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
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