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oai:figshare.com:article/32628513 2026-10-01T17:39:37Z portal_1172 item_type_8 month_year_10_2026

Insight into the structure and reactivity at solid-liquid interfaces Peter Rice (2880578) PUREID: 193762066 Electrochemistry Catalysis Solid-Liquid Interface Machine Learning DFT Molecular Dynamics This Ph.D. thesis addresses numerical calculations to study the structure and reactivity at the interface between liquid water and platinum at the atomic level. The first portion of the thesis deals with the background and theoretical methods involved in the research, before presenting calculations on the properties of Pt(111) as a catalytic surface, using Molecular Dynamics (MD) coupled with Density Functional Theory (DFT), to calculate the dynamics and energetics of the reacting systems. Whereas the last chapter deals with using high dimensional neural network (HDNN) potentials to describe the structure and reaction energetics at the HCl(aq)/Pt(111) interface. This theoretical work is inspired by the lack of current experimental techniques available for exploring the interfacial water layer. The understanding of such heterogeneous systems is key for the efficient development of many technologies such as in hydrogen fuel cells and corrosion prevention strategies.<br> 2026-10-01T17:39:37Z Text Thesis 10.17034/32628513.v1 https://figshare.com/articles/thesis/Insight_into_the_structure_and_reactivity_at_solid-liquid_interfaces/32628513 All Rights Reserved