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Influence of Sulfonic Acid Group on Sulfonated Polyethersulfone Membrane for PEM Fuel Cell: A First‐Principles Study
Author(s) -
Kwon Soonchul,
Yang Yooseong,
Lee Seung Geol
Publication year - 2015
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.10415
Subject(s) - sulfonic acid , adsorption , membrane , electrolyte , chemistry , hydrogen bond , polymer , chemical engineering , conductivity , polymer chemistry , proton exchange membrane fuel cell , fuel cells , organic chemistry , molecule , biochemistry , engineering , electrode
The introduction of a protogenic group such as sulfonic acid allows the operation of polymer electrolyte membranes for fuel cells at intermediate temperature (>100 °C) and very low humidity. A sulfonated polyethersulfone (SPES) membrane with additional sulfonation was simulated by density functional theory calculations to determine the beneficial effect of the sulfonic group, which induces hydrophilicity for increased hydrogen conductivity. A higher degree of sulfonation enhances the H 2 O adsorption. In particular, trans ‐di‐SPES ( trans ‐DSPES), with higher charge transfer to H 2 O and more hydrogen bonds, is more favorable for H 2 O adsorption than cis ‐DSPES; this is attributed to its narrow band gap (2.84 eV) and high adsorption energy (−0.81 eV) compared to cis ‐DSPES (2.96 and −0.69 eV, respectively). Theoretical findings suggest that adding the sulfonic acid group ultimately yields greater H 2 O adsorption on DSPES, increasing the hydrophilicity.