"Computational Photocatalysis for Solar Energy Conversion"
Efficient and cost-effective conversion of solar energy into electrical and chemical energy is widely accepted as an essential element of a broad strategy toward renewable energy. Overall conversion efficiencies of current candidate systems are, however, far from the levels needed for practical applications. Recent years have also witnessed remarkable advances in computation and simulation for chemistry and materials, both in software and hardware, and in experimental methods that provide essential and detailed understanding of material and chemical properties for enhanced solar energy conversion. Solar energy-to-fuels conversion in photo-
electro-chemical systems involves ‘light absorption and charge carrier generation’, ‘charge carrier transport’, and ‘charge carrier reactivity’. Opportunities for computation and simulation in ‘light absorption’ include material screening and discovery; in ‘carrier transport’, they include modeling of e-/h+ carrier dynamics in crystalline, single-phase, multi-phase, and multi-materials systems; in ‘carrier reactivity’, they include modeling of e-/h+ carrier utilization in redox reactions for water oxidation, hydrogen evolution, and other reduction reactions. In this lecture we will highlight electronic structure and simulation studies about photocatalysis providing cross-validation of today’s computation and experiment.