The goal of our research at Artificial Photosynthesis Program at BNL is to gain a fundamental understanding of processes involved in the chemical conversion of solar energy. Together with our collaborators, we perform coordinated experimental and theoretical studies to address the scientific challenges associated with efficient coupling of light absorption, photoinduced electron-transfer processes, and chemical transformations, together with managing proton movement and charge leveling in catalysts. Among oxidative chemical transformations, we devote significant attention to water oxidation because of its importance in both natural and artificial photosynthesis as the ideal source of electrons and protons. On the light driven reductive transformations thrust, we focus on electro- and photocatalytic reduction of CO2 and reversible H2 storage via CO2 hydrogenation and formic acid dehydrogenation reactions. In this contribution, I will highlight how our detailed mechanistic studies of water oxidation by transition metal-based complexes enable the development of highly efficient catalysts by carefully controlling the factors that govern the critical O-O bond formation step. Moreover, our recent mechanistic investigations of CO2 reduction catalytic cycles, including identification of critical intermediates and their reactivity, roles of second coordination sphere effects and added bases/acids, using theoretical calculations will be presented.

Computational modeling of artificial photosynthesis components

ACS Spring 2022

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