Density Functional Theory Study of CO2 Adsorption and Reduction on Stoichiometric and Doped Ceria

2015 ◽  
Vol 68 (3) ◽  
pp. 155-166 ◽  
Author(s):  
N. Kumari ◽  
M. A. Haider ◽  
N. Sinha ◽  
S. Basu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Doped Ceria ◽  
Density Functional Theory Study ◽  
Functional Theory

Understanding the enhanced catalytic activity of bimetallic AuCu/TiO2 in CO2 adsorption and activation: a density functional theory study

2020 ◽  
Vol 44 (34) ◽  
pp. 14662-14669
Author(s):  
Li Liu ◽  
Pingli Lv
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Density Functional ◽  
Co2 Adsorption ◽  
Density Functional Theory Study ◽  
Functional Theory

The up-shift of the d-band centers of Cu atoms makes Au–Cu bimetallic NPs have much higher activity on the TiO2(101) surface.

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