DFT Characterization of the Relevance of Transition Metals in Catalysis

This thesis presents a computational investigation of two candidate systems for electrochemical water splitting: FeO/Au and MoS₂/Au. Density functional theory is employed to analyze their structural and electronic properties, with particular emphasis on their reactivity toward water and the influence of factors such as local symmetry, defects, and doping. The project was carried out in collaboration with the experimental group of Prof. Stefano Agnoli, enabling direct comparison between theoretical predictions and experimental observations. The results demonstrate how atomic-scale features can impact catalytic performance, contributing to the rational design of eicient, earth-abundant electrocatalysts.