Regensburg 2019 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 36: Frontiers of Electronic-Structure Theory: Focus on the Interface Challenge V (joint session O/CPP/DS/TT)

CPP 36.2: Topical Talk

Mittwoch, 3. April 2019, 11:00–11:30, H9

First-principles approach to model electrochemical reactions at the solid-liquid interface — •Mira Todorova, Sudarsan Surendralal, and Jörg Neugebauer — MPI für Eisenforschung, Düsseldorf

Processes at solid-liquid interfaces are at the heart of many present day technological challenges related to the improvement of battery materials, electro-catalysis, fuel cells, corrosion and others. Describing and quantifying the underlying fundamental mechanisms is equally challenging for experimental and theoretical techniques.

Utilizing concepts from semiconductor physics, we have developed a novel potentiostat design, which enables us to perform ab initio calculations under controlled bias conditions. Easily applied in standard density functional theory codes, it controls the electrode potential of the system by tuning the excess charge of the working electrode and allows us to obtain direct insight into key mechanisms of electrocatalysis and corrosion. As a prototype example, we consider one of the most corrosive systems under wet conditions - Mg. Using the new approach we solve a 150-year-old problem, which links H-evolution under anodic conditions to Mg dissolution [1].

[1] S. Surendralal, M. Todorova, M.W. Finnis and J. Neugebauer, Phys. Rev. Lett. 120, 246801 (2018).