Regensburg 2019 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 8: Metal Substrates I: Adsorption and Reactivity

O 8.8: Vortrag

Montag, 1. April 2019, 12:15–12:30, H25

Development of Descriptors for the Prediction of Adsorption Energies on Transition Metal Catalysts and their Alloys — •Martin Deimel, Karsten Reuter, and Mie Andersen — Theoretical Chemistry, Technical University of Munich, Germany

The construction of microkinetic models for catalytic processes requires the knowledge of both adsorption energies of the different species and reaction barriers. In the pursuit of discovering new catalysts with improved activity and selectivity, computational screening renders the explicit calculation from first principles intractable. In order to reduce the computational effort, it is desirable to identify descriptors that allow for a cheap and accurate prediction of these quantities. In the present work we apply the recently developed compressed-sensing method Sure Independence Screening and Sparsifying Operator (SISSO) [1] to identify cheaper and more accurate descriptors for adsorption energies on transition metals (TMs) and their binary alloys [2]. These descriptors are constructed as non-linear functions of properties of the clean catalyst surface (primary features). The different metal atom composition of sites on surface alloys introduces an additional tunable parameter. In combination with distinct site preferences and coordination patterns of different adsorbates, this provides the opportunity to break the interdependence of adsorption energies imposed by scaling relations. Such interdependence is often viewed as one of the major limiting factors for identifying even better catalysts than we know today.

[1] R. Ouyang et al., Phys. Rev. Materials 2, 083802 (2018)

[2] M. Andersen et al., submitted