Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach
Amino acid ionic liquids (AAILs) have gained significant attention as green solvents that are biocompatible, biodegradable, and useful in various applications, including catalysts, absorbents, and solvents. This study investigates the detailed interactions of three amino acid anions (glycine [Gly]-,...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2024-02-01
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| Series: | Results in Surfaces and Interfaces |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S266684592300082X |
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| author | Abdul Rajjak Shaikh Anna Vidal-López Artur Brotons-Rufes Jason J. Pajski Sadain Zafar Raisul Awal Mahmood Muhammad Usman Khan Albert Poater Mohit Chawla Luigi Cavallo |
| author_facet | Abdul Rajjak Shaikh Anna Vidal-López Artur Brotons-Rufes Jason J. Pajski Sadain Zafar Raisul Awal Mahmood Muhammad Usman Khan Albert Poater Mohit Chawla Luigi Cavallo |
| author_sort | Abdul Rajjak Shaikh |
| collection | DOAJ |
| description | Amino acid ionic liquids (AAILs) have gained significant attention as green solvents that are biocompatible, biodegradable, and useful in various applications, including catalysts, absorbents, and solvents. This study investigates the detailed interactions of three amino acid anions (glycine [Gly]-, histidine [His]-, and arginine [Arg]-) with the cation 1-methoxylbutyl-3-methylimidazolium [MOBMIM]+ and their role in CO2 absorption using quantum mechanical calculations and molecular dynamics (MD) simulations. The Density Functional Theory (DFT) calculations elucidate the reaction mechanisms underlying CO2 absorption and cycloaddition, and facilitate a comparative analysis of the impact of different amino acids on these reactions, and the synergies between them. Notably, arginine displays superior CO2 absorption capacity in comparison to glycine and histidine. Additionally, the cycloaddition reaction with CO2 exhibits a lower energy barrier when arginine is involved. Insights from the MD simulations highlight the higher level of electrostatic interaction between [MOBMIM]+[Arg]- and CO2, relative to the other studied molecules. Moreover, the Lennard Jones interaction emerges as the dominant type of interaction in these systems. The diffusion coefficient for CO2 was highest when interacting with [MOBMIM]+[Gly]-, followed by [MOBMIM]+[Arg]-. Consequently, both MD and DFT investigations converge to suggest that [MOBMIM]+[Arg]- followed by [MOBMIM]+[Gly]- may serve as advantageous choices for CO2 fixation and cycloaddition. The findings from this study underscore the considerable potential of the investigated AAILs as materials conducive to CO2 capture and utilization, thus paving the way for the integration of CO2 capture into valuable chemical products. |
| first_indexed | 2024-03-08T21:11:17Z |
| format | Article |
| id | doaj.art-47db241796794651abfc24d8bb58f1ea |
| institution | Directory Open Access Journal |
| issn | 2666-8459 |
| language | English |
| last_indexed | 2024-04-25T00:03:34Z |
| publishDate | 2024-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Surfaces and Interfaces |
| spelling | doaj.art-47db241796794651abfc24d8bb58f1ea2024-03-14T06:16:41ZengElsevierResults in Surfaces and Interfaces2666-84592024-02-0114100175Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approachAbdul Rajjak Shaikh0Anna Vidal-López1Artur Brotons-Rufes2Jason J. Pajski3Sadain Zafar4Raisul Awal Mahmood5Muhammad Usman Khan6Albert Poater7Mohit Chawla8Luigi Cavallo9Department of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana, 121002, India; Corresponding authors.Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany 69, 17003, Girona, Catalonia, Spain; Department of Chemistry, Universitat Autònoma de Barcelona, Cerdanyola Del Vallès, Catalonia, 08193, SpainInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany 69, 17003, Girona, Catalonia, SpainDepartment of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana, 121002, India; Department of Chemistry, East Carolina University, Greenville, NC, 27858, USADepartment of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana, 121002, India; Université de Lille, CNRS, UMR 8523 – PhLAM – Laboratoire de Physique des Lasers, Atomes et Molécules, CERLA – Centre D’Etudes et de Recherche Lasers et Applications, F-59000, Lille, FranceDepartment of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana, 121002, India; Department of Chemistry, Kyungpook National University, Daegu, Republic of KoreaDepartment of Research and Innovation, STEMskills Research and Education Lab Private Limited, Faridabad, Haryana, 121002, India; Department of Chemistry, University of Okara, Okara, 56300, PakistanInstitut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona, C/ Maria Aurèlia Capmany 69, 17003, Girona, Catalonia, Spain; Corresponding authors.King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering Division, KAUST Catalysis Center, Thuwal, 23955-6900, Saudi Arabia; Corresponding authors.King Abdullah University of Science and Technology (KAUST), Physical Sciences and Engineering Division, KAUST Catalysis Center, Thuwal, 23955-6900, Saudi Arabia; Corresponding authors.Amino acid ionic liquids (AAILs) have gained significant attention as green solvents that are biocompatible, biodegradable, and useful in various applications, including catalysts, absorbents, and solvents. This study investigates the detailed interactions of three amino acid anions (glycine [Gly]-, histidine [His]-, and arginine [Arg]-) with the cation 1-methoxylbutyl-3-methylimidazolium [MOBMIM]+ and their role in CO2 absorption using quantum mechanical calculations and molecular dynamics (MD) simulations. The Density Functional Theory (DFT) calculations elucidate the reaction mechanisms underlying CO2 absorption and cycloaddition, and facilitate a comparative analysis of the impact of different amino acids on these reactions, and the synergies between them. Notably, arginine displays superior CO2 absorption capacity in comparison to glycine and histidine. Additionally, the cycloaddition reaction with CO2 exhibits a lower energy barrier when arginine is involved. Insights from the MD simulations highlight the higher level of electrostatic interaction between [MOBMIM]+[Arg]- and CO2, relative to the other studied molecules. Moreover, the Lennard Jones interaction emerges as the dominant type of interaction in these systems. The diffusion coefficient for CO2 was highest when interacting with [MOBMIM]+[Gly]-, followed by [MOBMIM]+[Arg]-. Consequently, both MD and DFT investigations converge to suggest that [MOBMIM]+[Arg]- followed by [MOBMIM]+[Gly]- may serve as advantageous choices for CO2 fixation and cycloaddition. The findings from this study underscore the considerable potential of the investigated AAILs as materials conducive to CO2 capture and utilization, thus paving the way for the integration of CO2 capture into valuable chemical products.http://www.sciencedirect.com/science/article/pii/S266684592300082XIonic liquidCO2Sustainable catalysisMolecular dynamicsDFT calculations |
| spellingShingle | Abdul Rajjak Shaikh Anna Vidal-López Artur Brotons-Rufes Jason J. Pajski Sadain Zafar Raisul Awal Mahmood Muhammad Usman Khan Albert Poater Mohit Chawla Luigi Cavallo Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach Results in Surfaces and Interfaces Ionic liquid CO2 Sustainable catalysis Molecular dynamics DFT calculations |
| title | Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach |
| title_full | Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach |
| title_fullStr | Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach |
| title_full_unstemmed | Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach |
| title_short | Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach |
| title_sort | amino acid ionic liquids as efficient catalysts for co2 capture a combined static and dynamic approach |
| topic | Ionic liquid CO2 Sustainable catalysis Molecular dynamics DFT calculations |
| url | http://www.sciencedirect.com/science/article/pii/S266684592300082X |
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