التفاصيل البيبلوغرافية
| العنوان: |
Amino acid ionic liquids as efficient catalysts for CO2 capture: A combined static and dynamic approach |
| المؤلفون: |
Shaikh, Abdul Rajjak, Vidal López, Anna, Brotons Rufes, Artur, Pajski, Jason J., Zafar, Sadain, Mahmood, Raisul Awal, Khan, Muhammad Usman, Poater Teixidor, Albert, Chawla, Mohit, Cavallo, Luigi |
| المساهمون: |
Agencia Estatal de Investigación |
| المصدر: |
Results in Surfaces and Interfaces, 2024, vol. 14, art.núm. 100175 ; Articles publicats (D-Q) |
| بيانات النشر: |
Elsevier |
| سنة النشر: |
2024 |
| المجموعة: |
Universitat de Girona: DUGiDocs (UdG Digital Repository) |
| مصطلحات موضوعية: |
Química verda, Green chemistry, Teoria del funcional de densitat -- Simulació per ordinador, Dinàmica molecular -- Simulació per ordinador, Density functionals -- Computer simulation, Molecular dynamics -- Computer simulation |
| الوصف: |
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 ; We thank the Spanish Ministerio de Ciencia e Innovación for project PID 2021-127423NB-I00 and the Generalitat de Catalunya for project 2021SGR623 |
| نوع الوثيقة: |
article in journal/newspaper |
| وصف الملف: |
application/pdf |
| اللغة: |
English |
| Relation: |
info:eu-repo/semantics/altIdentifier/issn/2666-8459; PID2021-127423NB-I00; info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2021-2023/PID2021-127423NB-I00/ES/CATALISIS PREDICTIVA PARA CAMBIAR EL ODEN SECUENCIAL ENTRE EXPERIMENTOS I CALCULOS/; http://hdl.handle.net/10256/25105 |
| الاتاحة: |
http://hdl.handle.net/10256/25105 |
| Rights: |
Attribution-NonCommercial-NoDerivatives 4.0 International ; http://creativecommons.org/licenses/by-nc-nd/4.0/ ; info:eu-repo/semantics/openAccess |
| رقم الانضمام: |
edsbas.5538DF4C |
| قاعدة البيانات: |
BASE |