| Abstract |
Molecular hydrogen is an important carrier of energy in routes for clean and renewable energy production. Reduction of water to produce H2 is a topic of intense research, in particular in the context of solar energy. In this context, homogeneous catalysis offers a promising method for the efficient production of H2 from water. Recently, several molecular complexes have been designed that efficiently catalyze the oxidation of water and reduction of protons in aqueous solution. However, a detailed understanding of the reaction mechanism is still missing and a route to a rational design of more efficient and robust catalysts remains a great challenge. We propose to address this challenge by determining an accurate molecular picture using accurate quantum molecular dynamic simulations. The fundamental understanding provided by this molecular modeling approach will provide a solid basis for the rational design of improved catalysts for efficient and clean hydrogen production. |
