Our research is driven by the energy transition, which requires the development of low-cost, earth-abundant materials for energy conversion and storage. We model a variety of different electrode materials under applied bias, such as two-dimensional materials, transition-metal oxides, transition-metal sulfides, and single-atom catalysts, with the aim of gaining dedicated mechanistic insights into the conversion processes of oxygen, nitrogen, and carbon-based molecules into valuable fuels. To this end, we apply electronic structure calculations, force field-based simulations, data-driven approaches, and descriptor-based analysis to capture the complexity of elementary processes at electrified solid/ liquid interfaces.