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O: Fachverband Oberflächenphysik

O 7: Poster Session I: Heterogeneous catalysis I

O 7.5: Poster

Monday, March 1, 2021, 10:30–12:30, P

What we can learn from pushing atoms around: Design of experiment approach to support effects in heterogeneous catalysis — •Frederic Felsen, Karsten Reuter, and Christoph Scheurer — Fritz-Haber-Institut, Berlin, Germany

Intricate interface structures are characteristic for most commonly employed heterogeneous catalysts in industrial applications. Understanding concomitant surface effects is key for a rational improvement and design of future catalysts. Electronic and steric effects of the support material on presumably active metal particles have been shown to interfere with scaling relations for the estimation of adsorption energies in multi-component catalysts[1]. This implies severe limitations for many established screening approaches and points to the need for suitable descriptors in more complex systems.

We present an approach to efficiently characterize solid-solid interface structures by a well defined set of single-point DFT calculations. Instead of brute forcing a full structural relaxation of the complex interface structure we actively introduce geometric distortions using statistical experimental design and evaluate the resulting changes in electronic properties. Encoding information on elementary distortions in a system-specific fingerprint, we introduce a descriptor capable of capturing the main support effects. As a first test case geometric distortions are applied to thin metal films supported on alkaline earth metal oxides.

[1] P. Metha et al., ACS Catal. 7, 4707 (2017).