Density Functional Study of Catalytic Activity of Cu12TM for Water Gas Shift Reaction

2016 ◽  
Vol 20 (2) ◽  
pp. 63-73 ◽  
Author(s):  
Zhaoru Cao ◽  
Ling Guo ◽  
Naying Liu ◽  
Xiaoyu An ◽  
Aixia Li
Keyword(s):  
Catalytic Activity ◽  
Density Functional ◽  
Water Gas Shift ◽  
Functional Study ◽  
Water Gas Shift Reaction ◽  
Density Functional Study ◽  
Shift Reaction ◽  
Water Gas

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.

A crucial role for the CeO2–ZrO2 support for the low temperature water gas shift reaction over Cu–CeO2–ZrO2 catalysts

2015 ◽  
Vol 5 (7) ◽  
pp. 3706-3713 ◽  
Author(s):  
Dae-Woon Jeong ◽  
Hyun-Suk Na ◽  
Jae-Oh Shim ◽  
Won-Jun Jang ◽  
Hyun-Seog Roh
Keyword(s):  
Catalytic Activity ◽  
Low Temperature ◽  
Crucial Role ◽  
Water Gas Shift ◽  
Water Gas Shift Reaction ◽  
Shift Reaction ◽  
Water Gas ◽  
Temperature Water

The catalytic activity of Cu based catalysts is correlated to its amount of defect oxygen which strongly depends on the ratio of CeO2–ZrO2.

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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