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.
|Date of Award||Jul 2020|
- Queen's University Belfast
|Sponsors||Northern Ireland Department for the Economy & Engineering & Physical Sciences Research Council|
|Supervisor||Peijun Hu (Supervisor) & Jillian Thompson (Supervisor)|
- Solid-Liquid Interface
- Machine Learning
- Molecular Dynamics