SKM 2023 – scientific programme
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O: Fachverband Oberflächenphysik
O 86: Solid-Liquid Interfaces II: Reactions and Electrochemistry I
O 86.2: Talk
Thursday, March 30, 2023, 15:15–15:30, TRE Phy
first-principles molecular dynamics simulations of electrified Pt(111)/H2O interfaces — •Lang Li1,2, Nicolas Hörmann1, and Karsten Reuter1 — 1Fritz haber institut of Max planck socirty — 2Humboldt-Universität zu Berlin
Metal-water interfaces play a fundamental role in electrochemistry. An accurate understanding of their properties is required in any attempt to describe electrochemical phenomena such as electrocatalytic reactions or charge transfer processes.
In this work, we benchmark the description of electrified Pt(111)/water interfaces based on first-principles molecular dynamics simulations at applied potential conditions using density functional theory. We apply the potential by introducing excess electrons that are counterbalanced by partially charged hydrogen atoms. This method is tested with a variety of slab setups and cell sizes.
We analyze in detail the structure of the interface as well as the obtained capacitance vs. potential curves and compare these with published theoretical and experimental results [1]. Our results highlight the response of interfacial water to an applied potential and its importance for understanding the hump in the capacitance, observed at high electrolyte concentrations [2].
[1] L. Li, J. -B. Le, J. Cheng, Cell Rep. Phys. Sci., 3, 100759 (2022). [2] J.B. Le, Q.Y. Fan, J.Q. Li, J. Cheng, Sci. Adv., 6, eabb1219 (2020).