Density Functional Theory Study on the Cycloaddition of Carbon Dioxide with Propylene Oxide Catalyzed by Alkylmethylimidazolium Chlorine Ionic Liquids

2007 ◽  
Vol 111 (32) ◽  
pp. 8036-8043 ◽  
Author(s):  
Hui Sun ◽  
Dongju Zhang
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Ionic Liquids ◽  
Propylene Oxide ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

A density functional theory study of propylene epoxidation mechanism on Ag2O(001) surface

2018 ◽  
Vol 20 (41) ◽  
pp. 26681-26687 ◽  
Author(s):  
I. Tezsevin ◽  
R. A. van Santen ◽  
I. Onal
Keyword(s):  
Density Functional Theory ◽  
Propylene Oxide ◽  
Density Functional ◽  
Silver Oxide ◽  
Density Functional Theory Study ◽  
Propylene Epoxidation ◽  
Functional Theory ◽  
Allyl Radical ◽  
Probable Outcome

Propylene oxide is the most probable outcome of propylene–silver oxide interaction; however, it further reacts to give an allyl radical.

Density Functional Theory Study on the Absorption of CO2 by the Ionic Liquid of 1-butyl-3-methylimidazolium Acetate

2013 ◽  
Vol 807-809 ◽  
pp. 543-548 ◽  
Author(s):  
Yan Fei Chen ◽  
Yan Hong Cui ◽  
Dong Shun Deng ◽  
Ning Ai
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Ionic Liquids ◽  
Density Functional ◽  
Ion Pairs ◽  
Ion Pair ◽  
Frontier Molecular Orbitals ◽  
Density Functional Theory Study ◽  
Electronic Density ◽  
Functional Theory

The absorptions of CO2on the 1-butyl-3-methylimidazolium acetate ([Bmi [Ac]) with different substituents are calculated systematically at GGA/PW91 level. Three hydrogen bonds are formed between [A and cations of 1-n-[Bmi [A ([NBmi+) and 1-tert-[Bmi [A ([TBmi+). The interaction between CO2and the [NBmi [A by a C-O bond is much weaker than that with the [TBmi [A by forming a O...O...C...C four member-ring. The chemisorption of CO2on the ion pairs of [NBmi [A is much weaker than that on the [TBmi [A, resulted from the absorption energies analysis. The frontier molecular orbitals shows the electronic density overlap between absorbed CO2and the [A in CO2-[NBmi [A is much weaker than that in [TBmi [A. Therefore, the chemisorption of CO2on the ion pair of [NBmi [A is much weaker than that on the [TBmi [A. The ionic liquids based [NBmi+can be used repetitively, and the adsorbed CO2would be easier desorbed.

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°.

Sign in / Sign up

Export Citation Format

Share Document