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Issue 15, 2012
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Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations

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Abstract

The conventional polymer electrolyte membrane (PEM) materials for fuel cell applications strongly rely on temperature and pressure conditions for optimal performance. In order to expand the range of operating conditions of these conventional PEM materials, mesoporous functionalised SiO2 additives are developed. It has been demonstrated that these additives themselves achieve proton conductivities approaching those of conventional materials. However, the proton conduction mechanisms and especially factors influencing charge carrier mobility under different hydration conditions are not well known and difficult to separate from concentration effects in experiments. This tutorial review highlights contributions of atomistic computer simulations to the basic understanding and eventual design of these materials. Some basic introduction to the theoretical and computational framework is provided to introduce the reader to the field, the techniques are in principle applicable to a wide range of other situations as well. Simulation results are directly compared to experimental data as far as possible.

Graphical abstract: Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations

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Publication details

The article was received on 29 Nov 2011 and first published on 17 May 2012


Article type: Tutorial Review
DOI: 10.1039/C2CS15322J
Chem. Soc. Rev., 2012,41, 5143-5159

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    Proton transport in functionalised additives for PEM fuel cells: contributions from atomistic simulations

    P. Tölle, C. Köhler, R. Marschall, M. Sharifi, M. Wark and T. Frauenheim, Chem. Soc. Rev., 2012, 41, 5143
    DOI: 10.1039/C2CS15322J

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