Insight into Proton Conduction of Immobilised Imidazole Systems Via Simulations and Impedance Spectroscopy
| Autor: | Thomas Frauenheim, Christof Köhler, Roland Marschall, W. L. Cavalcanti, Michael Wark, Pia Tölle |
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| Rok vydání: | 2008 |
| Předmět: |
Proton
Renewable Energy Sustainability and the Environment Chemistry Analytical chemistry Energy Engineering and Power Technology Proton exchange membrane fuel cell Electrolyte Conductivity Thermal conduction Radial distribution function Dielectric spectroscopy Molecular dynamics Chemical physics Physics::Accelerator Physics Nuclear Experiment |
| Zdroj: | Fuel Cells. 8:244-253 |
| ISSN: | 1615-6854 1615-6846 |
| Popis: | The proton conduction in immobilised imidazole systems has been investigated in order to support the design of new membrane materials for polymer electrolyte membrane fuel cells (PEMFC). In the experimental part of this work, proton conductivities are measured via impedance spectroscopy. The simulation and modelling are performed combining molecular dynamics simulations and energy barrier calculations; the analysis is done via the proton jump energy barrier, collision ratio and radial distribution function. The dependence of the proton mobility on the temperature, spacer length and the density of conducting groups per area is presented. Donors and acceptors groups approach to each other within a distance from 2.8 to 3 A where the energy barrier for a proton transfer is very low, which favours the proton jump under the studied conditions. The proton conductivity increases with increase in the spacer length. The simulation results are in good agreement with the proton conductivities presented. |
| Databáze: | OpenAIRE |
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