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O: Fachverband Oberflächenphysik

O 60: Solid-Liquid Interfaces III: Reactions and Electrochemistry

O 60.8: Talk

Wednesday, March 20, 2024, 17:00–17:15, MA 042

Interfacial properties of non-planar Platinum slab in contact with water via Deep Potential Molecular Dynamics (DP-MD) — •Muhammad Saleh¹, Alexander Lozovoi², Riccardo Martina¹, Clotilde S. Cucinotta², and Marialore Sulpizi¹ — ¹Theoretical Physics of electrified liquid-solid interface, Ruhr-University Bochum, Germany — ²Department of Chemistry, Imperial College London, UK

One of the crucial aspects that determines the reaction of the metal-liquid is its surface properties, for instance, the dynamics of interfacial interactions between metal-liquid and liquid-liquid species or surface charge distribution. Knowing these mechanisms gives us an insight into the development of catalysts, batteries, or electrochemical reactions in general. However, obtaining the atomistic resolution is experimentally challenging, while most atomistic modeling only focuses on the clean planar surface, which is somewhat inaccurate given that the surface is primarily rough under actual conditions. On the other hand, an adequate representation of a model system requires a sizable number of atoms (i.e., more than 1000 atoms), which increases the computational cost, particularly when employing high-quality approaches. In this work, we adopt the deep neural networks (DNNs) model named deep potential molecular dynamics (DPMD) to reproduce the potential energy surface (PES) of ab initio molecular dynamics (AIMD), enabling an extensive simulation trajectory. As a result, a thorough analysis of the surface characteristics of platinum metal in contact with water is possible.

Keywords: Solid-liquid interfaces; non-Planar Platinum slab; Deep neural network; Ab-initio molecular dynamics