Computational Electrochemistry and fuel cells

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We use electronic structure calculations to design novel electrode materials for electrochemical devices and fuel cells, which are as efficient as or even more capable than precious and environmental unfriendly metal electrodes. Gibbs free energies of reaction in an aqueous environment for the all the steps of reduction (at the cathode) or of oxidation (at the anode) are computed, for example, for the oxygen reduction reaction (ORR) or for methanol oxidation reaction (MOR), respectively.

Details of the reaction mechanisms and accurate cell onset- or over-potentials can be derived from the Gibbs free energy diagrams. The latter are computational quantities that can be directly compared to experimentally obtained cell overpotentials.