scholarly journals Density Functional Theory Studies on Zeolitic Imidazolate Framework-8 and Ionic Liquid-Based Composite Materials

ACS Omega ◽  
2019 ◽  
Vol 4 (27) ◽  
pp. 22655-22666 ◽  
Author(s):  
Anoopa Thomas ◽  
K. Rudharachari Maiyelvaganan ◽  
Shanmugasundaram Kamalakannan ◽  
Muthuramalingam Prakash
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Composite Materials ◽  
Density Functional ◽  
Zeolitic Imidazolate Framework ◽  
Functional Theory

Theoretical and Experimental Evaluation of the Effect of Fluorinated Substituent on the Topological Landscape and Thermodynamic Stability of Zeolitic Imidazolate Framework Polymorphs

2018 ◽  
Author(s):  
Mihails Arhangelskis ◽  
Athanassis Katsenis ◽  
Novendra Novendra ◽  
Zamirbek Akimbekov ◽  
Dayaker Gandrath ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Mechanochemical Synthesis ◽  
Thermodynamic Stability ◽  
Experimental Evaluation ◽  
Density Functional ◽  
Theoretical Calculations ◽  
Zeolitic Imidazolate Framework ◽  
Functional Theory ◽  
Calorimetric Measurements ◽  
And Calorimetry

By combining mechanochemical synthesis and calorimetry with theoretical calculations, we demonstrate that dispersion-corrected periodic density functional theory (DFT) can accurately survey the topological landscape and predict relative energies of polymorphs for a previously inaccessible fluorine-substituted zeolitic imidazolate framework (ZIF). Experimental screening confirmed two out of three theoretically anticipated polymorphs, and the calorimetric measurements provided an excellent match to theoretically calculated energetic difference between them.<br>

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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