Solar energy is an inexhaustible energy source for a sustainable solution to the global energy consumption. The storage of large amounts of light energy can be achieved by conversion into chemical energy saved in biomass. Artificial photosynthesis permits the splitting of water into molecular hydrogen and oxygen and is therefore a promising strategy to meet the increasing worldwide need for clean energy. This requires the development of high-performance water reduction and water oxidation catalysts where the latter is currently one of the main bottlenecks for efficient photocatalytic water splitting devices.<br/>Detailed analysis of catalytic processes and factors determining the efficiency of catalysts is a prerequisite for the design of more active catalysts. We present our recent research for the in-depth study of bioinspired water splitting catalysis using forefront computational methods. In close collaboration with experimental groups, we have presented some of the rare stable and active cubane water oxidation catalysts mimicking nature’s oxygen evolving complex in photosystem II . Computational advances include accurate calculation of properties, reaction mechanisms and networks as well as inclusion of environmental and solvent effects using dynamic methods. Free energies and barriers have been computed in a sophisticated way using e.g. forefront ab initio molecular dynamics in combination with enhanced sampling techniques. Other research directions have concerned the accurate calculation of electronic structure of involved transition metal-based catalysts and derivation of design guidelines. This has paved the way for novel structure-activity relationships and innovative in silico design of more efficient and stable catalysts.

Bioinspired approaches for solar light-driven water splitting

2019 Spring National Meeting

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