Sandra Doepking

Projects as a member

  • SE14

    Error-aware analysis of multi-scale reactivity models for photochemical surface reactions

    Dr. Sebastian Matera

    Project heads: Dr. Sebastian Matera
    Project members: Sandra Doepking
    Duration: -
    Status: completed
    Located at: 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. The purpose of this project is to address the aforementioned problems by development of tools for local and global sensitivity analyses. These are applied to models from classical catalysis, but also to models for photo-catalytic processes.

Projects as a guest