Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs

Abstract We prepared two types of perfluorosulfonic acid (PFSA) ionomers with Aquivion (short side chain) and Nafion (long side chain) on a Pt surface and varied their water contents (2.92 ≤ λ ≤ 13.83) to calculate the solubility and permeability of O2 in hydrated PFSA ionomers on a Pt surface using...

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Autores principales:	Sung Hyun Kwon, Haisu Kang, Young-Jun Sohn, Jinhee Lee, Sunbo Shim, Seung Geol Lee
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/27d7e7747f8f42a6a19f255c58c1cdde
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spelling	oai:doaj.org-article:27d7e7747f8f42a6a19f255c58c1cdde2021-12-02T16:45:15ZMolecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs10.1038/s41598-021-87570-82045-2322https://doaj.org/article/27d7e7747f8f42a6a19f255c58c1cdde2021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-87570-8https://doaj.org/toc/2045-2322Abstract We prepared two types of perfluorosulfonic acid (PFSA) ionomers with Aquivion (short side chain) and Nafion (long side chain) on a Pt surface and varied their water contents (2.92 ≤ λ ≤ 13.83) to calculate the solubility and permeability of O2 in hydrated PFSA ionomers on a Pt surface using full atomistic molecular dynamics (MD) simulations. The solubility and permeability of O2 molecules in hydrated Nafion ionomers were greater than those of O2 molecules in hydrated Aquivion ionomers at the same water content, indicating that the permeation of O2 molecules in the ionomers is affected not only by the diffusion coefficient of O2 but also by the solubility of O2. Notably, O2 molecules are more densely distributed in regions where water and hydronium ions have a lower density in hydrated Pt/PFSA ionomers. Radial distribution function (RDF) analysis was performed to investigate where O2 molecules preferentially dissolve in PFSA ionomers on a Pt surface. The results showed that O2 molecules preferentially dissolved between hydrophilic and hydrophobic regions in a hydrated ionomer. The RDF analysis was performed to provide details of the O2 location in hydrated PFSA ionomers on a Pt surface to evaluate the influence of O2 solubility in ionomers with side chains of different lengths. The coordination number of C(center)–O(O2) and O(side chain)–O(O2) pairs in hydrated Nafion ionomers was higher than that of the same pairs in hydrated Aquivion ionomers with the same water content. Our investigation provides detailed information about the properties of O2 molecules in different PFSA ionomers on a Pt surface and with various water contents, potentially enabling the design of better-performing PFSA ionomers for use in polymer electrolyte membrane fuel cells.Sung Hyun KwonHaisu KangYoung-Jun SohnJinhee LeeSunbo ShimSeung Geol LeeNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-10 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Sung Hyun Kwon Haisu Kang Young-Jun Sohn Jinhee Lee Sunbo Shim Seung Geol Lee Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs
description	Abstract We prepared two types of perfluorosulfonic acid (PFSA) ionomers with Aquivion (short side chain) and Nafion (long side chain) on a Pt surface and varied their water contents (2.92 ≤ λ ≤ 13.83) to calculate the solubility and permeability of O2 in hydrated PFSA ionomers on a Pt surface using full atomistic molecular dynamics (MD) simulations. The solubility and permeability of O2 molecules in hydrated Nafion ionomers were greater than those of O2 molecules in hydrated Aquivion ionomers at the same water content, indicating that the permeation of O2 molecules in the ionomers is affected not only by the diffusion coefficient of O2 but also by the solubility of O2. Notably, O2 molecules are more densely distributed in regions where water and hydronium ions have a lower density in hydrated Pt/PFSA ionomers. Radial distribution function (RDF) analysis was performed to investigate where O2 molecules preferentially dissolve in PFSA ionomers on a Pt surface. The results showed that O2 molecules preferentially dissolved between hydrophilic and hydrophobic regions in a hydrated ionomer. The RDF analysis was performed to provide details of the O2 location in hydrated PFSA ionomers on a Pt surface to evaluate the influence of O2 solubility in ionomers with side chains of different lengths. The coordination number of C(center)–O(O2) and O(side chain)–O(O2) pairs in hydrated Nafion ionomers was higher than that of the same pairs in hydrated Aquivion ionomers with the same water content. Our investigation provides detailed information about the properties of O2 molecules in different PFSA ionomers on a Pt surface and with various water contents, potentially enabling the design of better-performing PFSA ionomers for use in polymer electrolyte membrane fuel cells.
format	article
author	Sung Hyun Kwon Haisu Kang Young-Jun Sohn Jinhee Lee Sunbo Shim Seung Geol Lee
author_facet	Sung Hyun Kwon Haisu Kang Young-Jun Sohn Jinhee Lee Sunbo Shim Seung Geol Lee
author_sort	Sung Hyun Kwon
title	Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs
title_short	Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs
title_full	Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs
title_fullStr	Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs
title_full_unstemmed	Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs
title_sort	molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of pemfcs
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/27d7e7747f8f42a6a19f255c58c1cdde
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Molecular dynamics simulation study on the effect of perfluorosulfonic acid side chains on oxygen permeation in hydrated ionomers of PEMFCs

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