Exploring reaction mechanism of CO oxidation over SrCoO3 catalyst: A DFT study

2021 ◽  
pp. 151234
Author(s):  
Xiaonan Cui ◽  
Jing Liu ◽  
Xuchen Yan ◽  
Yingju Yang ◽  
Bo Xiong
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Dft Study

DFT study of CO oxidation on Cu2O–Au interfaces at Au–Cu alloy surfaces

RSC Advances ◽  
2015 ◽  
Vol 5 (2) ◽  
pp. 1587-1597 ◽  
Author(s):  
D. Liu ◽  
Y. F. Zhu ◽  
Q. Jiang
Keyword(s):  
Co Oxidation ◽  
Dft Study ◽  
Cu Alloy

CO oxidation on the Cu2O–Au interface at Au–Cu alloy surfaces.

Relativistic DFT Study on the Reaction Mechanism of Second-Row Transition Metal Ru with CO2

2006 ◽  
Vol 110 (10) ◽  
pp. 3552-3558 ◽  
Author(s):  
Xian-Yang Chen ◽  
Yi-Xin Zhao ◽  
Shu-Guang Wang
Keyword(s):  
Reaction Mechanism ◽  
Transition Metal ◽  
Dft Study ◽  
Relativistic Dft

Theoretical study of catalytic oxidation of CO on free PdxO2+ (x = 4–6) clusters: size dependent comparison of combustion

RSC Advances ◽  
2015 ◽  
Vol 5 (53) ◽  
pp. 42329-42340 ◽  
Author(s):  
Chandan Sahu ◽  
Deepanwita Ghosh ◽  
Abhijit K. Das
Keyword(s):  
Co Oxidation ◽  
Catalytic Oxidation ◽  
Theoretical Study ◽  
Dft Study ◽  
Oxidation Of Co ◽  
Catalytic Co Oxidation ◽  
Size Dependent ◽  
Catalytic Oxidation Of Co

A DFT study has been adopted to explore the catalytic CO oxidation on a free PdxO2+ (x = 4–6) cluster.

Carbonylative Cycloaddition of Allyl Halides and Acetylenes Promoted by Ni(CO)4. A DFT Study on the Reaction Mechanism

2000 ◽  
Vol 19 (18) ◽  
pp. 3516-3526 ◽  
Author(s):  
Jorge J. Carbó ◽  
Carles Bo ◽  
Josep M. Poblet ◽  
Josep M. Moretó
Keyword(s):  
Reaction Mechanism ◽  
Dft Study ◽  
Allyl Halides

Atomically dispersed Au catalysts supported on CeO2 foam: controllable synthesis and CO oxidation reaction mechanism

Nanoscale ◽  
2017 ◽  
Vol 9 (43) ◽  
pp. 16817-16825 ◽  
Author(s):  
Hao Wang ◽  
Jianhua Shen ◽  
Jianfei Huang ◽  
Tengjing Xu ◽  
Jingrun Zhu ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Oxidation Reaction ◽  
Co Adsorption ◽  
Controllable Synthesis ◽  
Co Oxidation Reaction

The Au atoms on CeO2 foam are a more stable site for CO adsorption on the catalysts.

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

Structure dependence and reaction mechanism of CO oxidation: A model study on macroporous CeO2 and CeO2-ZrO2 catalysts

2016 ◽  
Vol 344 ◽  
pp. 365-377 ◽  
Author(s):  
Yane Zheng ◽  
Kongzhai Li ◽  
Hua Wang ◽  
Yuhao Wang ◽  
Dong Tian ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Co Oxidation ◽  
Structure Dependence ◽  
Model Study
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