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O: Fachverband Oberflächenphysik

O 62: Focussed Session: Frontiers of Electronic Structure Theory VI (jointly with HL and TT)

O 62.2: Vortrag

Donnerstag, 14. März 2013, 11:00–11:15, H36

A new computational screening approach for co-catalysts for water splitting:
Disentangling electron and proton transfer. — •Harald Oberhofer, Daniel Berger, Ran Jia, and Karsten Reuter — TU München, Germany

Recently, computational screening techniques have made great progress in the identification and classification of promising new materials for (photo-)catalytic water splitting. Yet, contributions of so called co-catalysts—nano-sized particles enhancing the reaction kinetics—have so far not been addressed. In our contribution we present a novel first-principles thermodynamic approach based on earlier work by Nørskov and Rossmeisl [J. Phys. Chem. B 108, 17886 (2004)] to gauge the efficiency of co-catalyst particles and search for favourable combinations of catalyst surface and co-catalyst particle. Additionally, we study reaction pathways other than the commonly assumed proton-coupled electron transfer. Our results show that these uncoupled paths can lead to new, unexpected behaviour: Catalysts predicted to have a good reactivity considering only coupled mechanisms might actually get stuck in charged intermediates, while others can be much more reactive than anticipated.