Dr. Sebastian Matera
Freie Universität Berlin
On the route to a more efficient exploitation of energy and materials, the design of new heterogenous catalysts is a central aspect, be it for the production of fine chemicals or the conversion of solar energy to fuels. Ideally, such a design is based on an atomistic understanding of the origin of catalytic activity. In order to enable this detailed undestanding, first-principles kinetic Monte Carlo approaches have been established during the last decade. Despite their success, these still have some some limitations. On the one hand, the electronic structure methods, employed to determine required rate parameters, introduce a non-negligible error into the later. On the other hand, the need for stochastic simulation and the typically large dimension of the parameter space hampers the determination of the rate determining steps by sensitivity analysis, i.e. the most interesting input for a rational catalyst design.