Density functional theory study of interactions between carbon dioxide and functionalized polyhedral oligomeric silsesquioxanes

2017 ◽  
Vol 117 (16) ◽  
pp. e25397 ◽  
Author(s):  
Ilker Tezsevin ◽  
Cansu Demirtas ◽  
Isik Onal ◽  
Cerag Dilek
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Density Functional ◽  
Polyhedral Oligomeric Silsesquioxanes ◽  
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°.

Direct synthesis of acetic acid from carbon dioxide and methane over Cu-modulated BEA, MFI, MOR and TON zeolites: a density functional theory study

2019 ◽  
Vol 9 (23) ◽  
pp. 6613-6626 ◽  
Author(s):  
Sen Wang ◽  
Shujia Guo ◽  
Yaoya Luo ◽  
Zhangfeng Qin ◽  
Yanyan Chen ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Acetic Acid ◽  
Density Functional ◽  
Direct Synthesis ◽  
Direct Conversion ◽  
Density Functional Theory Study ◽  
Promising Candidate ◽  
Functional Theory

Cu-Modulated zeolites can be promising candidate catalysts in the direct conversion of carbon dioxide and methane to acetic acid.

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