Adsorption and (photo-) electrochemical splitting of water on rutile ruthenium dioxide
Institut für Chemie, Universität Potsdam - Karl-Liebknecht-Straße 24-25, D-14476 Potsdam-Golm, Germany, EU
Accepted: 14 February 2011
In this work, the adsorption and splitting of the water molecule by light and/or an external potential is investigated in the frame of (photo-) electrochemical cells using a rutile ruthenium dioxide anode. With the help of periodic density functional calculations, the adsorbed structures of H2O and some radicals involved in the splitting process (O, OH, OOH) are obtained and compared with the available experimental results. On the basis of these electronic-structure calculations, we use a method to calculate the stability of the reaction intermediates and conclude on the thermodynamical possibility of the water splitting reaction at the surface. We demonstrate that a moderate overpotential of 0.64 V is required for the reaction to take place at the RuO2(110) surface.
PACS: 82.65.+r – Surface and interface chemistry; heterogeneous catalysis at surfaces / 82.50.Hp – Processes caused by visible and UV light / 68.43.Bc – Ab initio
© EPLA, 2011