Berlin 2018 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 45: Poster: Solid-Liquid Interfaces - Structure, Spectroscopy, Reactions and Electrochemistry

O 45.8: Poster

Dienstag, 13. März 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.