The holy-grail in efficient and cost-effective conversion of solar energy into electrical and chemical energy is solar energy-driven water splitting using semi-conductor-based photo-catalysts. Overall conversion efficiencies of best systems so far are however far from the level needed for practical applications. Viable materials must exhibit good visible light absorption and carrier generation, good carrier transport, and good carrier redox reactivity. This presentation will focus on DFT-informed multiscale modeling of photocatalysts (polaron hoping, transport, and reactivity). We will highlight recent results pertaining to the electronic structure and transport of excitons/polarons in (doped) semiconductors and water oxidation mechanisms on oxides and nitrites.

Recent advances in DFT-informed multiscale modeling of polaron structure, transport, and reactivity for solar-to-fuel conversion

ACS Fall 2021

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