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Mechanisms of CO2 capture in ionic liquids: A computational perspective

Mercy, Maxime, De Leeuw, Nora ORCID: and Bell, Robert G. 2016. Mechanisms of CO2 capture in ionic liquids: A computational perspective. Faraday Discussions 192 , pp. 479-492. 10.1039/C6FD00081A

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We present computational studies of CO2 sorption in two different classes of ionic liquid. The addition of carbon dioxide to four superbase ionic liquids, [P3333][Benzim], [P3333][124Triz], [P3333][123Triz] and [P3333][Bentriz], was studied using the DFT approach and considering anions alone and individual ion pairs. The addition of CO2 to the anion alone clearly resulted in the formation of a covalently-bound carbamate function with the strength of binding correlated to experimental capacity. In the ion pair however the cation significantly alters the nature of the bonding such that the overall cohesive energy is reduced. Formation of a strong carbamate function occurs at the expense of weakening the interaction between anion and cation. In [N1111][L-ALA], a representative amino acid ionic liquid, evidence was found for a low-energy monomolecular mechanism for carbamate formation, explaining the 1:1 molar uptake ratio observed in some amino acid ionic liquids. The mechanism involves proton transfer to the carboxylate group of the aminate anion.

Item Type: Article
Date Type: Publication
Status: Published
Schools: Chemistry
Subjects: Q Science > QD Chemistry
Publisher: Royal Society of Chemistry
ISSN: 1359-6640
Funders: EPSRC
Date of First Compliant Deposit: 24 November 2016
Date of Acceptance: 3 May 2016
Last Modified: 07 Nov 2023 07:15

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