Abstract Scope |
Solar energy is the most abundant energy source available to humankind, but this energy cannot be harnessed on demand due to the variability of sunlight. Artificial photosynthesis overcomes that variability through the photocatalytic storage of solar power into chemical fuels. Nevertheless, most of the stable photocatalysts rely on metal oxide semiconductors whose bandgap does not match the solar spectrum. This presentation will discuss the development of a computational-experimental protocol to understand, predict, and optimize visible-light-active materials that can split water into hydrogen and oxygen with a focus on solar compatibility using electronic-structure methods beyond density-functional theory [Timrov et al., Physical Review B 98, 085127 (2018)] and on electrochemical stability by exploiting quantum-continuum methods [Andreussi et al., Journal of Chemical Physics 136, 064102 (2012); Campbell et al., Physical Review B 95, 205308 (2017); Campbell et al., Physical Review Materials 3, 015404 (2019); Xiong et al., Physical Review Materials 3, 065801 (2019)]. |