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DC Field | Value | Language |
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dc.citation.endPage | 2119 | - |
dc.citation.number | 8 | - |
dc.citation.startPage | 2116 | - |
dc.citation.title | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.citation.volume | 36 | - |
dc.contributor.author | Kwon, Soonchul | - |
dc.contributor.author | Yang, Yooseong | - |
dc.contributor.author | Lee, Seung Geol | - |
dc.date.accessioned | 2024-03-28T17:05:10Z | - |
dc.date.available | 2024-03-28T17:05:10Z | - |
dc.date.created | 2024-03-28 | - |
dc.date.issued | 2015-08 | - |
dc.description.abstract | The introduction of a protogenic group such as sulfonic acid allows the operation of polymer electrolyte membranes for fuel cells at intermediate temperature (>100 degrees 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 H2O adsorption. In particular, trans-di-SPES (trans-DSPES), with higher charge transfer to H2O and more hydrogen bonds, is more favorable for H2O 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 H2O adsorption on DSPES, increasing the hydrophilicity. | - |
dc.identifier.bibliographicCitation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.36, no.8, pp.2116 - 2119 | - |
dc.identifier.doi | 10.1002/bkcs.10415 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.scopusid | 2-s2.0-84938963491 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/81884 | - |
dc.identifier.wosid | 000359313000032 | - |
dc.language | 영어 | - |
dc.publisher | WILEY-V C H VERLAG GMBH | - |
dc.title | Influence of Sulfonic Acid Group on Sulfonated Polyethersulfone Membrane for PEM Fuel Cell: A First-Principles Study | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Multidisciplinary | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.description.journalRegisteredClass | kci | - |
dc.subject.keywordAuthor | Polyethersulfone | - |
dc.subject.keywordAuthor | Sulfonated polyethersulfone | - |
dc.subject.keywordAuthor | Sulfonation | - |
dc.subject.keywordAuthor | Polymer electrolyte membrane fuel cell | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordPlus | GENERALIZED GRADIENT APPROXIMATION | - |
dc.subject.keywordPlus | FUNCTIONAL THEORY DFT | - |
dc.subject.keywordPlus | LI ADSORPTION | - |
dc.subject.keywordPlus | CO2 ADSORPTION | - |
dc.subject.keywordPlus | HYBRID SYSTEM | - |
dc.subject.keywordPlus | GRAPHENE | - |
dc.subject.keywordPlus | POLYSULFONES | - |
dc.subject.keywordPlus | DYNAMICS | - |
dc.subject.keywordPlus | BAO(100) | - |
dc.subject.keywordPlus | SURFACE | - |
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