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Title: Chemical degradation mechanisms of membranes for alkaline membrane fuel cells

Chemical degradation mechanisms of membranes for alkaline membrane fuel cells have been investigated using density functional theory (DFT). We have elucidated that the aryl-ether moiety of membranes is one of the weakest site against attack of hydroxide ions. The results of DFT calculations for hydroxide initiated aryl-ether cleavage indicated that the aryl-ether cleavage occurred prior to degradation of cationic functional group. Such a weak nature of the aryl-ether group arises from the electron deficiency of the aryl group as well as the low bond dissociation energy. The DFT results suggests that removal of the aryl-ether group in the membrane should enhance the stability of membranes under alkaline conditions. In fact, an ether fee poly(phenylene) membrane exhibits excellent stability against the attack from hydroxide ions.
Authors:
 [1] ; ;  [2]
  1. National Institute of Advanced Industrial Science and Technology, Umezono 1-1-1, Tsukuba (Japan)
  2. Los Alamos National Laboratory, Los Alamos, NM (United States)
Publication Date:
OSTI Identifier:
22499129
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1702; Journal Issue: 1; Conference: ICCMSE 2015: International conference of computational methods in sciences and engineering 2015, Athens (Greece), 20-23 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ARYL RADICALS; CATIONS; CLEAVAGE; DECOMPOSITION; DENSITY FUNCTIONAL METHOD; DISSOCIATION ENERGY; ELECTRONS; ETHERS; FUEL CELLS; HYDROXIDES; MEMBRANES