Insight into the structure and reactivity at solid-liquid interfaces

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>