Density functional theory study of carbon dioxide electrochemical reduction on the Fe(100) surface

2014 ◽  
Vol 16 (27) ◽  
pp. 13708-13717 ◽  
Author(s):  
Nicole J. Bernstein ◽  
Sneha A. Akhade ◽  
Michael J. Janik
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Electrochemical Reduction ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Density functional theory study on the thermodynamics and mechanism of carbon dioxide capture by CaO and CaO regeneration

RSC Advances ◽  
2016 ◽  
Vol 6 (45) ◽  
pp. 39460-39468 ◽  
Author(s):  
Ze Sun ◽  
Jia Wang ◽  
Wei Du ◽  
Guimin Lu ◽  
Ping Li ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Bond Length ◽  
Density Functional ◽  
Carbon Dioxide Capture ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Adsorbed Co

The bond length between the C atom in CO2 and O atom in CaO was about 1.39–1.42 Å, and the bond length of C–O in adsorbed CO2 was prolonged to 1.26–1.27 Å, while the O–C–O angle of adsorbed CO2 was about 129°.

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