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°.

scholarly journals Controlling the nucleophilic properties of cobalt salen complexes for carbon dioxide capture

RSC Advances ◽  
2019 ◽  
Vol 9 (40) ◽  
pp. 23254-23260 ◽  
Author(s):  
Meliton R. Chiong ◽  
Francis N. C. Paraan
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Carbon Dioxide Capture ◽  
Functional Theory ◽  
Salen Complexes

The nucleophilic properties of cobalt salen complexes are examined using density functional theory to investigate its carbon fixing capacity.

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