Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/14411
Title: Theoretical studies on the degradation of hydrocarbon copolymer ionomers used in fuel cells
Authors: Zhao, YY
Tsuchida, E
Choe, YK
Wang, J
Ikeshoji, T
Ohira, A
Keywords: Chemical stability
Degradation reaction mechanism
DFT calculations
Fuel cell
Hydrocarbon PEMs
Issue Date: 2015
Publisher: Elsevier
Source: Journal of membrane science, 2015, v. 487, p. 229-239 How to cite?
Journal: Journal of Membrane Science 
Abstract: Details on the degradation mechanism of hydrocarbon ionomers for polymer electrolyte membrane fuel cells (PEFCs) have been investigated using density functional theory (DFT). Two model compounds of a hydrocarbon ionomer were selected to investigate the nature of the degradation, where the compounds selected represented the general features of available hydrocarbon polymer electrolyte membranes (PEMs). The results show that two degradation reactions are energetically favorable, indicating two possible weak sites in the hydrocarbon PEMs susceptible to OH or H radical attack. One site has an aryl sulfonated bond and a sulfonate group, and the other site has an aryl ether bond. The alkane chains in the PEMs were calculated to be relatively stable against radical attack. In addition, we found that in contrast to the degradation of perfluorinated PEMs, hydrocarbon PEMs are relatively robust against H radical attack.
URI: http://hdl.handle.net/10397/14411
ISSN: 0376-7388
DOI: 10.1016/j.memsci.2015.04.005
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