Prediction of the conductivity and compatibility of the selected ionic liquids (ILs) with Nafion™ using COSMO-RS

Prediction of the conductivity and compatibility of the selected ionic liquids (ILs) with Nafion™ using COSMO-RS


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Abstract. Proton exchange membrane (PEM) electrolysis is one of the waters splitting techniques available for producing green hydrogen. As such, improvement of the membrane ion conductivity will result in improvement of hydrogen production. Ionic liquids have recently been reported to enhance ionic conductivity of PEM. Herein, a screening method to select suitable ionic liquids for the development of efficient proton exchange membrane. COnductor-like Screening MOdel for Realistic Solvents (COSMO-RS) was used to predict the ionic conductivity as well as the compatibility of the ions with the Nafion™ through the interpretation of σ-profile as well as interaction energy of the selected cations and anions. It was found that the anions namely of trifluoromethanesulfonate and nitrate with the cation of ammonium and imidazolium may be the best candidate for the ILs to be incorporated to Nafion™ for polymer electrolyte membrane (PEM) as the combination gives high ionic conductivity with considerable high interaction towards Nafion™. It is to be highlighted that the ionic liquids mainly interact with Nafion™ through the anion as implied by the high interaction energy of the anion towards Nafion™ compared to the cation.

Ionic Liquids, Nafion™, Ionic Conductivity, Compatibility, COSMO-RS

Published online 5/20/2023, 10 pages
Copyright © 2023 by the author(s)
Published under license by Materials Research Forum LLC., Millersville PA, USA

Citation: RUWAIDA ASYIKIN Abu Talip, WAN ZAIREEN NISA Yahya, Prediction of the conductivity and compatibility of the selected ionic liquids (ILs) with Nafion™ using COSMO-RS, Materials Research Proceedings, Vol. 29, pp 446-455, 2023


The article was published as article 51 of the book Sustainable Processes and Clean Energy Transition

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[1] Enerdata. “Electricity domestic consumption.” (accessed 10 February, 2020).
[2] M. F. Ahmad Kamaroddin et al., “Membrane-based electrolysis for hydrogen production: A review,” Membranes, vol. 11, no. 11, p. 810, 2021.
[3] P. Millet, “Hydrogen production by polymer electrolyte membrane water electrolysis,” in Compendium of hydrogen energy: Elsevier, 2015, pp. 255-286.
[4] L. Zanchet et al., “3-Triethylammonium propane sulfonate ionic liquids for Nafion-based composite membranes for PEM fuel cells,” Journal of Materials Science, vol. 55, no. 16, pp. 6928-6941, 2020.
[5] F. Lu et al., “Preparation and characterization of nonaqueous proton-conducting membranes with protic ionic liquids,” ACS Applied Materials & Interfaces, vol. 5, no. 15, pp. 7626-7632, 2013.
[6] M. Doyle, S. K. Choi, and G. Proulx, “High‐temperature proton conducting membranes based on perfluorinated ionomer membrane‐ionic liquid composites,” Journal of the Electrochemical Society, vol. 147, no. 1, p. 34, 2000.
[7] V. Di Noto, E. Negro, J.-Y. Sanchez, and C. Iojoiu, “Structure-relaxation interplay of a new nanostructured membrane based on tetraethylammonium trifluoromethanesulfonate ionic liquid and neutralized nafion 117 for high-temperature fuel cells,” Journal of the American Chemical Society, vol. 132, no. 7, pp. 2183-2195, 2010.
[8] R. Sood, C. Iojoiu, E. Espuche, F. Gouanvé, H. Mendil-Jakani, and S. Lyonnard, “Influence of different perfluorinated anion based Ionic liquids on the intrinsic properties of Nafion®,” Journal of membrane science, vol. 495, pp. 445-456, 2015.
[9] Y. Li et al., “More sustainable electricity generation in hot and dry fuel cells with a novel hybrid membrane of Nafion/nano-silica/hydroxyl ionic liquid,” Applied Energy, vol. 175, pp. 451-458, 2016.
[10] S. Sekhon, J.-S. Park, E. Cho, Y.-G. Yoon, C.-S. Kim, and W.-Y. Lee, “Morphology studies of high temperature proton conducting membranes containing hydrophilic/hydrophobic ionic liquids,” Macromolecules, vol. 42, no. 6, pp. 2054-2062, 2009.
[11] C. Schmidt, T. Glück, and G. Schmidt‐Naake, “Modification of Nafion membranes by impregnation with ionic liquids,” Chemical Engineering & Technology: Industrial Chemistry‐Plant Equipment‐Process Engineering‐Biotechnology, vol. 31, no. 1, pp. 13-22, 2008.
[12] J. T. E. Goh, A. R. Abdul Rahim, M. S. Masdar, and L. K. Shyuan, “Enhanced performance of polymer electrolyte membranes via modification with ionic liquids for fuel cell applications,” Membranes, vol. 11, no. 6, p. 395, 2021.
[13] Y. Zhang, J. Li, L. Ma, W. Cai, and H. Cheng, “Recent developments on alternative proton exchange membranes: strategies for systematic performance improvement,” Energy Technology, vol. 3, no. 7, pp. 675-691, 2015.
[14] M. Martinez et al., “Proton-conducting ionic liquid-based Proton Exchange Membrane Fuel Cell membranes: The key role of ionomer-ionic liquid interaction,” Journal of Power Sources, vol. 195, no. 18, pp. 5829-5839, 2010.
[15] A. Klamt, “Conductor-like screening model for real solvents: a new approach to the quantitative calculation of solvation phenomena,” The Journal of Physical Chemistry, vol. 99, no. 7, pp. 2224-2235, 1995.
[16] A. Klamt and F. Eckert, “COSMO-RS: a novel and efficient method for the a priori prediction of thermophysical data of liquids,” Fluid Phase Equilibria, vol. 172, no. 1, pp. 43-72, 2000.
[17] N. I. M. F. Hilmy, W. Z. N. Yahya, and K. A. Kurnia, “Eutectic ionic liquids as potential electrolytes in dye-sensitized solar cells: Physicochemical and conductivity studies,” Journal of Molecular Liquids, vol. 320, p. 114381, 2020.
[18] R. A. A. Talip, W. Z. N. Yahya, and M. A. Bustam, “Understanding the physicochemical and transport properties of pyrazolium based ionic liquids bearing iodide and triiodide anions,” Journal of Molecular Liquids, vol. 346, p. 118270, 2022.
[19] Z. K. Koi, W. Z. N. Yahya, R. A. A. Talip, and K. A. Kurnia, “Prediction of the viscosity of imidazolium-based ionic liquids at different temperatures using the quantitative structure property relationship approach,” New Journal of Chemistry, vol. 43, no. 41, pp. 16207-16217, 2019.
[20] M. R. Islam and C.-C. Chen, “COSMO-SAC sigma profile generation with conceptual segment concept,” Industrial & Engineering Chemistry Research, vol. 54, no. 16, pp. 4441-4454, 2015.
[21] M. S. Khan, C. S. Liew, K. A. Kurnia, B. Cornelius, and B. Lal, “Application of COSMO-RS in investigating ionic liquid as thermodynamic hydrate inhibitor for methane hydrate,” Procedia engineering, vol. 148, pp. 862-869, 2016.
[22] T. Aissaoui, Y. Benguerba, and I. M. AlNashef, “Theoretical investigation on the microstructure of triethylene glycol based deep eutectic solvents: COSMO-RS and TURBOMOLE prediction,” Journal of Molecular Structure, vol. 1141, pp. 451-456, 2017.
[23] R. A. A. Talip, W. Z. N. Yahya, and M. A. Bustam, “Viscosity and Ionic Conductivity of Imidazolium based Ionic Liquids bearing Triiodide Anion,” in E3S Web of Conferences, 2021, vol. 287: EDP Sciences, p. 02015.
[24] J.-f. Liu, G.-b. Jiang, and J. Å. Jönsson, “Application of ionic liquids in analytical chemistry,” TrAC Trends in Analytical Chemistry, vol. 24, no. 1, pp. 20-27, 2005.
[25] W.-L. Yuan, X. Yang, L. He, Y. Xue, S. Qin, and G.-H. Tao, “Viscosity, conductivity, and electrochemical property of dicyanamide ionic liquids,” Frontiers in chemistry, vol. 6, p. 59, 2018.
[26] R. Khalil, N. Chaabene, M. Azar, I. B. Malham, and M. Turmine, “Effect of the chain lengthening on transport properties of imidazolium-based ionic liquids,” Fluid Phase Equilibria, vol. 503, p. 112316, 2020.
[27] J. Hao et al., “Development of proton-conducting membrane based on incorporating a proton conductor 1, 2, 4-triazolium methanesulfonate into the Nafion membrane,” Journal of Energy Chemistry, vol. 24, no. 2, pp. 199-206, 2015.
[28] A. K. Mishra, T. Kuila, D.-Y. Kim, N. H. Kim, and J. H. Lee, “Protic ionic liquid-functionalized mesoporous silica-based hybrid membranes for proton exchange membrane fuel cells,” Journal of Materials Chemistry, vol. 22, no. 46, pp. 24366-24372, 2012.
[29] M. D. Bennett, Electromechanical transduction in ionic liquid-swollen Nafion™ membranes. Virginia Polytechnic Institute and State University, 2005.
[30] A. P. Sunda, “Ammonium-based protic ionic liquid doped Nafion membranes as anhydrous fuel cell electrolytes,” Journal of Materials Chemistry A, vol. 3, no. 24, pp. 12905-12912, 2015.