Quantum chemical analysis about deprotonation reaction of sulfonic group of modeled hydrocarbon membrane in low hydration level

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

Ease of deprotonation what is called acidity about sulfonic group of model molecules of perfluorosulfonic acid (PFSA) membrane and hydrocarbon (HC) membrane was focused on in this study. The deprotonation reaction of sulfonic group by water molecules were analyzed by density functional theory in low hydration levels. Target hydration levels were one to three. Calculation level was B3LYP/6-311+G(d,p). As a result, sulfonic group of model molecules of PFSA is deprotonated in hydration level three via low activation energy. In addition, deprotonated state (SO3- group, H3O+ and two water molecules) is more stable than the protonated state (sulfonic group and three water molecules). On the other hand, deprotonated state of model molecule of HC in hydration level three is unstable. In addition, activation energy is relatively high. Those properties indicate sulfonic group of HC membrane is relatively hard to deprotonate in comparison with PFSA membrane in the same hydration level.

Original languageEnglish
Title of host publicationPolymer Electrolyte Fuel Cells 14
EditorsK. Shinohara, S. R. Narayanan, K. Swider-Lyons, A. Weber, C. Coutanceau, R. Mantz, H. A. Gasteiger, D. Jones, M. Edmundson, S. Mitsushima, V. Ramani, Y. Meas, T. Fuller, H. Uchida, F. N. Buchi, K. A. Perry, T. J. Schmidt, J. M. Fenton, P. Strasser
PublisherElectrochemical Society Inc.
Pages433-439
Number of pages7
Edition3
ISBN (Electronic)9781607685395
DOIs
Publication statusPublished - 2014 Jan 1
Event14th Polymer Electrolyte Fuel Cell Symposium, PEFC 2014 - 226th ECS Meeting - Cancun, Mexico
Duration: 2014 Oct 52014 Oct 9

Publication series

NameECS Transactions
Number3
Volume64
ISSN (Print)1938-5862
ISSN (Electronic)1938-6737

Other

Other14th Polymer Electrolyte Fuel Cell Symposium, PEFC 2014 - 226th ECS Meeting
CountryMexico
CityCancun
Period14/10/514/10/9

ASJC Scopus subject areas

  • Engineering(all)

Fingerprint Dive into the research topics of 'Quantum chemical analysis about deprotonation reaction of sulfonic group of modeled hydrocarbon membrane in low hydration level'. Together they form a unique fingerprint.

  • Cite this

    Sakai, H., & Tokumasu, T. (2014). Quantum chemical analysis about deprotonation reaction of sulfonic group of modeled hydrocarbon membrane in low hydration level. In K. Shinohara, S. R. Narayanan, K. Swider-Lyons, A. Weber, C. Coutanceau, R. Mantz, H. A. Gasteiger, D. Jones, M. Edmundson, S. Mitsushima, V. Ramani, Y. Meas, T. Fuller, H. Uchida, F. N. Buchi, K. A. Perry, T. J. Schmidt, J. M. Fenton, & P. Strasser (Eds.), Polymer Electrolyte Fuel Cells 14 (3 ed., pp. 433-439). (ECS Transactions; Vol. 64, No. 3). Electrochemical Society Inc.. https://doi.org/10.1149/06403.0433ecst