Proton transfer in Nafion membrane by quantum chemistry calculation

被引：32

作者：

Tanimura, S ^{[1
]}

Matsuoka, T ^{[1
]}

机构：

[1] Toyota Cent Res & Dev Labs Inc, Mat Organ Lab, Nagakute, Aichi 4801192, Japan

来源：

JOURNAL OF POLYMER SCIENCE PART B-POLYMER PHYSICS | 2004年 / 42卷 / 10期

关键词：

polyelectrolytes; membrane; diffusion; quantum chemistry; calculations;

D O I：

10.1002/polb.20064

中图分类号：

O63 [高分子化学（高聚物）];

学科分类号：

070305 ; 080501 ; 081704 ;

摘要：

We estimated the energy barriers of proton transfers in the systems of (CF3SO3/H/SO3CF3)(-) and (CF3SO3/H/H2O/SO3CF3)(-) as models of a water-swollen Nafion membrane by an ab initio density functional quantum calculation method with consideration of the hydration effect. As a result, the proton transfer between the SO3- sites, which is accompanied by one water molecule, was found to be one of the proton-transfer mechanisms in the water-swollen Nafion membrane; that is, the surface diffusion mechanism was found to be important for the proton transfer in that membrane. (C) 2004 Wiley Periodicals, Inc.

引用

页码：1905 / 1914

页数：10

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