About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
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Computational Thermodynamics and Kinetics
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Presentation Title |
Insights into Processes at Electrochemical Solid/Liquid Interfaces from Ab Initio Molecular Dynamics Simulations |
Author(s) |
Mira Todorova, Sudarsan Surendralal, Stefan Wippermann, Florian Deissenbeck, Christoph Freysoldt, Joerg Neugebauer |
On-Site Speaker (Planned) |
Mira Todorova |
Abstract Scope |
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, and require methodological developments.
Our recent developments of a novel potentiostat design [Surendralal et al., Phys. Rev. Lett. 120, 246801 (2018)] and a subsequent canonical thermopotentiostat [Deißenbeck et al. (submitted)] approach enable us to study solid/liquid interfaces under realistic conditions of applied bias. We utilize these developments to study the interaction of H with metal electrodes using ab-initio molecular dynamics. The study of the H/Pt/H2O system provides valuable insights into the role of the solvent on the workfunction evolution at metal/electrolyte interfaces. The applications of a bias to Mg/water interfaces allows us to elucidate the mechanism underlying the experimentally observed link between H-evolution under anodic conditions and Mg dissolution. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Magnesium, Modeling and Simulation |