TY - JOUR
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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U2 - 10.1016/j.cplett.2014.05.076
DO - 10.1016/j.cplett.2014.05.076
M3 - Article
AN - SCOPUS:84903206472
VL - 608
SP - 11
EP - 16
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -