Theoretical investigation of local proton conductance in the proton exchange membranes

Raman K. Singh; Takao Tsuneda; Kenji Miyatake; Masahiro Watanabe

doi:10.1016/j.cplett.2014.05.076

Theoretical investigation of local proton conductance in the proton exchange membranes

Raman K. Singh, Takao Tsuneda, Kenji Miyatake, Masahiro Watanabe

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

The hydrated structures of the proton exchange membranes were theoretically investigated using long-range corrected density functional theory to make clear why perfluorinated polymer membrane Nafion is superior to other membranes in the proton conductivity at low humidity. For exploring the possibility of the proton conductance in the vehicle mechanism with low hydration numbers, we examined the relay model of protonated water clusters between the sulfonic acid groups in Nafion and concluded that this relay model may contribute to the high proton conductivity of Nafion with less-hydrated sulfonic acid groups.

Original language	English
Pages (from-to)	11-16
Number of pages	6
Journal	Chemical Physics Letters
Volume	608
DOIs	https://doi.org/10.1016/j.cplett.2014.05.076
Publication status	Published - 2014 Jul 21
Externally published	Yes

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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title = "Theoretical investigation of local proton conductance in the proton exchange membranes",

abstract = "The hydrated structures of the proton exchange membranes were theoretically investigated using long-range corrected density functional theory to make clear why perfluorinated polymer membrane Nafion is superior to other membranes in the proton conductivity at low humidity. For exploring the possibility of the proton conductance in the vehicle mechanism with low hydration numbers, we examined the relay model of protonated water clusters between the sulfonic acid groups in Nafion and concluded that this relay model may contribute to the high proton conductivity of Nafion with less-hydrated sulfonic acid groups.",

author = "Singh, {Raman K.} and Takao Tsuneda and Kenji Miyatake and Masahiro Watanabe",

note = "Funding Information: We would like to thank Prof. K. Kunimatsu, Dr. H. Matsushima, Dr. M. Hara, and Prof. D. A. Tryk of the University of Yamanashi, Japan, for valuable discussions. This research was supported by {\textquoteleft}the Research on Nanotechnology for High Performance Fuel Cells (HiPer-FC) project{\textquoteright} of the New Energy and Industrial Technology Development Organization (NEDO) and by the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT) (Grant: 23225001 ). ",

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doi = "10.1016/j.cplett.2014.05.076",

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volume = "608",

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journal = "Chemical Physics Letters",

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T1 - Theoretical investigation of local proton conductance in the proton exchange membranes

AU - Singh, Raman K.

AU - Tsuneda, Takao

AU - Miyatake, Kenji

AU - Watanabe, Masahiro

N1 - Funding Information: We would like to thank Prof. K. Kunimatsu, Dr. H. Matsushima, Dr. M. Hara, and Prof. D. A. Tryk of the University of Yamanashi, Japan, for valuable discussions. This research was supported by ‘the Research on Nanotechnology for High Performance Fuel Cells (HiPer-FC) project’ of the New Energy and Industrial Technology Development Organization (NEDO) and by the Japanese Ministry of Education, Culture, Sports, Science and Technology (MEXT) (Grant: 23225001 ).

PY - 2014/7/21

Y1 - 2014/7/21

N2 - The hydrated structures of the proton exchange membranes were theoretically investigated using long-range corrected density functional theory to make clear why perfluorinated polymer membrane Nafion is superior to other membranes in the proton conductivity at low humidity. For exploring the possibility of the proton conductance in the vehicle mechanism with low hydration numbers, we examined the relay model of protonated water clusters between the sulfonic acid groups in Nafion and concluded that this relay model may contribute to the high proton conductivity of Nafion with less-hydrated sulfonic acid groups.

AB - The hydrated structures of the proton exchange membranes were theoretically investigated using long-range corrected density functional theory to make clear why perfluorinated polymer membrane Nafion is superior to other membranes in the proton conductivity at low humidity. For exploring the possibility of the proton conductance in the vehicle mechanism with low hydration numbers, we examined the relay model of protonated water clusters between the sulfonic acid groups in Nafion and concluded that this relay model may contribute to the high proton conductivity of Nafion with less-hydrated sulfonic acid groups.

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