Dresden 2017 – scientific programme

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O: Fachverband Oberflächenphysik

O 42: Solid-Liquid Interfaces: Reactions and Electrochemistry - Theory II

O 42.3: Talk

Tuesday, March 21, 2017, 14:30–14:45, WIL B321

Computational hydrogen electrode modelling of water electrolysis at IrO₂ nanoparticles — •Daniel Opalka and Karsten Reuter — Technische Universität München, Germany

IrO₂ is the primary active anode component of proton-exchange membrane cells for water electrolysis in acidic operating conditions. Its superior performance has generally been rationalized through the optimized binding of relevant reaction intermediates at IrO₂(110) as assessed within the computational hydrogen electrode (CHE) approach based on density-functional theory (DFT) calculations. At present, it is unclear though whether this level of theory is sufficient to guide ongoing activities that aim at improving the anode activity and stability through nanostructuring and doping. To this end we revisit critical practical components of the CHE approach, such as the employed DFT functional or the degree of hydroxylation under operating conditions. Extending the calculations to other low-index facets allows to attempt a first description of IrO₂ nanoparticles through an ab initio thermodynamics based Wulff-construction.