Density Functional Theory Based Study of the Electron Transfer Reaction at the Lithium Metal Anode in a Lithium–Air Battery with Ionic Liquid Electrolytes

2014 ◽  
Vol 118 (47) ◽  
pp. 27183-27192 ◽  
Author(s):  
Saeed Kazemiabnavi ◽  
Prashanta Dutta ◽  
Soumik Banerjee
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Density Functional ◽  
Transfer Reaction ◽  
Electron Transfer Reaction ◽  
Lithium Metal ◽  
Functional Theory ◽  
Metal Anode ◽  
Lithium Metal Anode ◽  
Air Battery

A density functional theory based study of the electron transfer reaction at the cathode–electrolyte interface in lithium–air batteries

2015 ◽  
Vol 17 (17) ◽  
pp. 11740-11751 ◽  
Author(s):  
Saeed Kazemiabnavi ◽  
Prashanta Dutta ◽  
Soumik Banerjee
Keyword(s):  
Electron Transfer ◽  
Density Functional ◽  
Transfer Reaction ◽  
Reaction Rates ◽  
Electron Transfer Reaction ◽  
Oxygen Molecule ◽  
Functional Theory ◽  
Electrolyte Interface ◽  
Air Battery ◽  
Lithium Air Batteries

Electron transfer reaction at the cathode–electrolyte interface in a lithium–air battery, whereby the oxygen molecule is reduced, is modeled and the reaction rates are correlated with the structure of the cation.

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.

scholarly journals Density Functional Theory Study of Ionic Liquid Adsorption on Circumcoronene Shaped Graphene

2018 ◽  
Vol 122 (5) ◽  
pp. 2624-2631 ◽  
Author(s):  
Anton Ruzanov ◽  
Meeri Lembinen ◽  
Heigo Ers ◽  
José M. García de la Vega ◽  
Isabel Lage-Estebanez ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Liquid Adsorption
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