My Thesis

This thesis dives into the hidden but powerful world of interactions at the boundary between liquids and solids, where water meets engineered surfaces, and where new energy possibilities emerge.

 

In this work, I explore how applied electric fields, quantum mechanics (via density functional theory), and molecular dynamics simulations can help us understand, and ultimately improve, energy conversion processes like photoelectrochemical water splitting. I also harness the potential of machine learning force fields to model complex interfacial systems more efficiently and insightfully than ever before.

 

From the atomic-level behaviour of water molecules on metal oxide surfaces (like TiO₂ and hematite) to the subtle dynamics that govern hydrogen bonding and energy transfer, this thesis offers a deep and computationally rigorous look into how we might engineer more sustainable energy solutions, including those that could help build the future Hydrogen Economy.

 

It’s a dense read, rich in simulation data, theory, and interfacial science, but it reflects a singular aim: to expand our understanding of energy transfer at the most fundamental level, in ways that have industrial, environmental, and scientific relevance.