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Density Functional Theory Study on the Cholinium Dihydrogenphosphate Ionic Liquid for Acid Gas Removal

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Abstract

Cholinium dihydrogenphosphate is proposed as a new ionic liquid for acid gas removal from flue gases. A theoretical study using density functional theory and COSMO-RS approaches was carried out to get a nanoscopic picture of the interaction between the involved ions and CO2 and SO2 molcules. This computational approach allowed us to infer the main molecular features controlling gas absorption, such as preferential interaction sites, chemical potentials, binding energies, and topological properties of ion–gas interactions through the Atoms-in-a-Molecule approach. The results reported herein show that the theoretical approach allowed us to infer the most remarkable features of acid gas capture by ionic liquids, and thus it could be used for improving the ability of ionic liquids for acid gas capture purposes through molecular engineering of the ions’ properties.

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Acknowledgments

This paper was made possible by the support of an NPRP Grant (No: 6-330-2-140) from the Qatar National Research Fund. The statements made herein are solely the responsibility of the authors. Gregorio García acknowledges funding by Junta de Castilla y León, cofunding by the European Social Fund, for a postdoctoral contract. We also acknowledge the Computing and Advances Technologies Foundation of Extremadura (CénitS, LUSITANIA Supercomputer, Spain) and Consortium of Scientific and Academic Services of Cataluña (CSUC, Spain) for providing the supercomputing facilities. The statements made herein are solely the responsibility of the authors.

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Authors and Affiliations

  1. Department of Chemistry, University of Burgos, 09001, Burgos, Spain

    Gregorio García & Santiago Aparicio

  2. Department of Chemical Engineering, Qatar University, P.O. Box 2713, Doha, Qatar

    Mert Atilhan

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  1. Gregorio García
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  2. Santiago Aparicio
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  3. Mert Atilhan
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Correspondence to Santiago Aparicio or Mert Atilhan.

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García, G., Aparicio, S. & Atilhan, M. Density Functional Theory Study on the Cholinium Dihydrogenphosphate Ionic Liquid for Acid Gas Removal. J Solution Chem 44, 890–899 (2015). https://doi.org/10.1007/s10953-015-0324-2

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  • DOI: https://doi.org/10.1007/s10953-015-0324-2

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