Dresden 2017 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 101: Heterogeneous Catalysis: Theory I

O 101.1: Hauptvortrag

Donnerstag, 23. März 2017, 17:00–17:30, TRE Phy

Density Functional Theory in Surface Science and Catalysis - Successes and Limitations — •Felix Studt — Karlsruher Institut für Technologie, Institut für Katalyseforschung und -technologie

Theoretical calculation employing density functional theory (DFT) are being widely used to investigate reactions of atoms and molecules on solid surfaces as they occur e.g. in heterogeneously catalyzed reactions. When coupled with a kinetic analysis of the reaction mechanism, reaction rates can be calculated from this data giving insight into the catalytic performance of materials. The success of theoretical calculations will depend on the errors associated with the level of DFT and the approximations used in the models employed for the surface reaction. Herein I will show some examples of how DFT can be used to understand heterogeneously catalyzed reactions and how close one can mimic experimental observations. The complexity associated with surface models for heterogeneously catalyzed reactions can be a challenge requiring sophisticated models and current limitations of theory will be exemplified for the hydrogenation of CO to various products. Finally, the errors of DFT will be addressed and I will show how one can use tools to learn about errors as well as error propagation and what this means for trends that are predicted with DFT.