Regensburg 2025 – scientific programme

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O: Fachverband Oberflächenphysik

O 22: Poster Surface Reactions

O 22.2: Poster

Monday, March 17, 2025, 18:00–20:00, P2

Exploring TiO₂-water-interfaces with AIMD and Machine Learning Force Fields — •Johannes Laurenz Wolf, Christian Dreßler, and Malte Grunert — Technische Universität Ilmenau, Department of Physics, 98693 Ilmenau, Germany

Titanium dioxide (TiO₂) is a pivotal material in photocatalysis, particularly for water splitting applications in artificial leaves. In this study, we employ ab initio molecular dynamics (AIMD) and machine learning force fields (MLFF) within the MACE framework to investigate systems comprising, TiO₂ layers in different crystalline phases on indium phosphide (InP) and water. A central focus is placed on the structural and dynamic properties of the TiO₂-water interface.

To enhance our understanding of interfacial interactions, we introduce nanoscale pinholes into the TiO₂ layer, exploring their impact on water adsorption and hydrogen bonding dynamics. AIMD simulations provide atomic-scale insights, while MLFF extends these analyses to longer time scales, enabling a comprehensive investigation of adsorption mechanisms, titanium coordination, and local surface distortions.

Keywords: TiO2; ab initio molecular dynamics; machine learning force fields; interfaces