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Modelling of Proton Diffusion in Immobilised Imidazole Systems for Application in Fuel Cells
Author(s) -
Tölle P.,
Cavalcanti W. L.,
Hoffmann M.,
Köhler C.,
Frauenheim T.
Publication year - 2008
Publication title -
fuel cells
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.485
H-Index - 69
eISSN - 1615-6854
pISSN - 1615-6846
DOI - 10.1002/fuce.200800006
Subject(s) - imidazole , proton , proton transport , diffusion , proton exchange membrane fuel cell , electrolyte , work (physics) , molecular dynamics , materials science , chemical physics , membrane , mesoporous material , chemistry , chemical engineering , thermodynamics , computational chemistry , catalysis , organic chemistry , electrode , physics , biochemistry , quantum mechanics , engineering
The mobility of an excess proton has been studied in systems of immobilised imidazole under different conditions using quantum mechanical approaches coupled to a molecular mechanics force field in molecular dynamics. The system is a simple model for imidazole covalently bound to a mesoporous material. Such materials are intended to be used as an additive to a polymer electrolyte membrane for fuel cells. This theoretical work is focused on dynamic properties of the proton transport. The diffusion constant of the system is found to be in the order of magnitude of 10 –9 m 2 s –1 and it is verified that the proton diffusion increases with increase in temperature or density. Further, the proton transport mechanism is investigated.