报告人：Professor Michel Dupuis University at Buffalo USA
M. Dupuis’ research interests are in the area of theory, computation, and discovery in chemical and materials sciences relevant to new energy technologies. To this end we use multi-scale and multi-physics models and large scale computations. Current research interest include energy conversion materials (catalysis, photocatalysis, photovoltaics) and energy storage materials (fuel cells, batteries). Our expertise includes: electronic structure of molecules and materials, spectroscopy of molecules and solids, chemical reaction pathways, rates, and mechanisms, electron transfer processes, and transport of molecules and charge carriers in complex chemical environments. Other interests include the development of quantum chemical methods and computer codes for molecule and solid state simulations. M. Dupuis was elected a Member of the International Academy of Quantum Molecular Science in 2005, a Fellow of the American Physical Society in 2007, and a Fellow of the American Association for the Advancement of Sciences in 2008 for his contributions to the advancement of the quantum molecular sciences, including the development of electronic structure software suites. M. Dupuis is an author and co-author of ~ 215 publications with ~ 26200 citations, and an invited speaker at ~ 165 international conferences.
报告主要内容：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. Our research program deals with these areas, with a special focus on multiscale modeling of carrier transport in semi-conductors, combining quantum chemical calculations of polaron hopping by Marcus/Holstein theory and kinetic Monte Carlo (KMC) modeling of mesoscale transport. Such studies will be illustrated for BiVO4 (BVO), the most promising anode material. The combination of models has proven essential in establishing a fundamental characterization of transport in BVO and other semi-conductors.