Carbon dioxide capture by nitrogen containing organic materials – A density functional theory investigation

2018 ◽  
Vol 1128 ◽  
pp. 1-14 ◽  
Author(s):  
Bibek Dash
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Organic Materials ◽  
Carbon Dioxide Capture ◽  
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°.

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.

Density-Functional Theory for Polymer–Carbon Dioxide Mixtures

2012 ◽  
Vol 51 (9) ◽  
pp. 3832-3840 ◽  
Author(s):  
Xiaofei Xu ◽  
Diego E. Cristancho ◽  
Stéphane Costeux ◽  
Zhen-Gang Wang
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory

Theoretical study of CO2 hydrogenation into formic acid on Lewis acid zeolites

2018 ◽  
Vol 20 (39) ◽  
pp. 25179-25185 ◽  
Author(s):  
Worawaran Thongnuam ◽  
Thana Maihom ◽  
Saowapak Choomwattana ◽  
Yuwanda Injongkol ◽  
Bundet Boekfa ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Formic Acid ◽  
Density Functional ◽  
Theoretical Study ◽  
Co2 Hydrogenation ◽  
Functional Theory ◽  
Acid Zeolites ◽  
Acidic Zeolites ◽  
Hydrogenation Of Carbon Dioxide

The hydrogenation of carbon dioxide (CO2) to formic acid over Lewis acidic zeolites as catalyst has been investigated by means of density functional theory (DFT) with the M06-L functional.

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