Activity of faujasite supported gold monomer towards water gas shift reaction: hybrid density functional theory/molecular mechanics approach

RSC Advances ◽  
2015 ◽  
Vol 5 (96) ◽  
pp. 78864-78873 ◽  
Author(s):  
Subhi Baishya ◽  
Ramesh Ch. Deka
Keyword(s):  
Density Functional ◽  
Water Gas Shift ◽  
Hybrid Density Functional Theory ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Cationic Monomer ◽  
Shift Reaction ◽  
Supported Gold ◽  
Water Gas ◽  
Hybrid Density Functional

Neutral gold monomer supported on faujasite (Au0/FAU) exhibits superior catalytic activity towards water gas shift reaction compared to cationic monomer.

The catalytic mechanism of the Au@TiO2−x/ZnO catalyst towards a low-temperature water-gas shift reaction

2020 ◽  
Vol 10 (3) ◽  
pp. 768-775
Author(s):  
Ning Liu ◽  
Pan Yin ◽  
Ming Xu ◽  
Yusen Yang ◽  
Shaomin Zhang ◽  
...  
Keyword(s):  
Density Functional ◽  
Catalytic Mechanism ◽  
Density Functional Theory Calculation ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Functional Theory ◽  
Shift Reaction ◽  
Water Gas ◽  
Theory Calculation

A redox mechanism towards the water-gas shift reaction was certified based on in situ/operando experiments and density functional theory calculation studies.

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