Berlin 2018 – scientific programme
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O: Fachverband Oberflächenphysik
O 45: Poster: Solid-Liquid Interfaces - Structure, Spectroscopy, Reactions and Electrochemistry
O 45.8: Poster
Tuesday, March 13, 2018, 18:15–20:30, Poster A
Morphology and electronic structure of MnO2 nanoparticles from first-principles — •Yonghyuk Lee, Jakob Timmermann, Daniel Opalka, and Karsten Reuter — Technische Universität München, Germany
Manganese oxides are characterized by an outstanding variety of stoichiometries and morphologies. Many structures show high catalytic activity in photo- and electrochemical applications. With Mn as one of the most abundant elements this offers great potential for energy related applications. In the present work we consider MnO2 which has been identified as an efficient anode material in the electrolysis of water. For a first characterization of polycrystalline MnO2 we employ ab initio thermodynamics to determine the relative stabilities of hydrated and pristine surfaces as a function of the applied potential. Stable MnO2 nanoparticle structures are predicted on the basis of the Gibbs-Wulff theorem and the electronic band structure of the particles is analyzed as a function of their size and shape dependence.