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Mechanisms of CO2 Capture in Ionic Liquids: A Computational Perspective

Mercy, M; de Leeuw, NH; Bell, RG; (2016) Mechanisms of CO2 Capture in Ionic Liquids: A Computational Perspective. Faraday Discussions , 192 pp. 479-492. 10.1039/C6FD00081A. Green open access

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Abstract

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 DFT approach and considering anions alone and individual ion pairs. 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 [N111][L-ALA], a representative amino acid ionic liquid, evidence was found for a low-enegy 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 to the carboxylate group of the aminate anion.

Type: Article
Title: Mechanisms of CO2 Capture in Ionic Liquids: A Computational Perspective
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/C6FD00081A
Publisher version: http://doi.org/10.1039/C6FD00081A
Language: English
Additional information: This article is part of themed collection: Carbon Capture and Storage. Copyright © The Royal Society of Chemistry 2016. The final published article can be found at http://dx.doi.org/10.1039/C6FD00081A
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/1496825
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