ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Towards computational high‐throughput screening

Date: 24.11.2010
Time: 15:40
Place: Materials Discovery by Scale‐Bridging High‐Throughput Experimentation and Modelling Workshop, Ruhr-Universität Bochum, Bochum, Germany

Felix Studt, SLAC National Accelerator Laboratory, Menlo Park, USA

Designing new catalysts based on quantum chemical calculations is a challenging task. In principle the kinetics and thermodynamics for a given reaction on a given catalytic surface can be obtained within reasonable accuracy if one calculates all reaction (free) energies and activation (free) energy barriers. This procedure of calculating all energy parameters for all possible elementary reaction steps is, however, extremely demanding. Using this method to search for new catalytic materials is prohibitive with present day computers. An alternative procedure is to develop models of surface reactivity and use these to pinpoint the important materials properties of the catalyst that determine its catalytic performance. These descriptors can then be screened much more readily for a given class of materials.

Supporting information:

Materials Day_Studt.pdf
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