SKM 2023 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 52: Heterogeneous Catalysis and Surface Dynamics I

O 52.5: Vortrag

Mittwoch, 29. März 2023, 11:45–12:00, TRE Phy

Data-centric approach for uncovering rules to describe the CO₂ activation at metal catalysts — •Herzain I. Rivera-Arrieta, Lucas Foppa, and Matthias Scheffler — The NOMAD Laboratory at the Fritz-Haber-Institut der Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin, Germany

Using CO₂ as a building block in the production of chemicals and fuels requires, in a first step, the activation of this molecule [1]. The materials space is practically infinite, but only a handful of them may enable an effective CO₂ activation. Therefore, this work focuses on the use of artificial intelligence to speed up finding new catalysts for this process. Single-atom alloys (SAA) of transition metals not only provide good model systems, but also show potential as heterogeneous catalysts [2]. Using the mBEEF functional to perform the DFT modeling of the interaction between CO₂ and different surface terminations in Cu-, Zn-, and Pd-based SAA, we generated a dataset including 50 physicochemical parameters characterizing the geometry, and electronic properties of the adsorption sites where the molecule is activated in each material. Then, we applied the subgroup-discovery (SGD) approach [3] to uncover rules correlating key parameters in the SAA with indicators of the CO₂ activation, e.g., a large C−O bond elongation. Having access to these SGD-rules, which only depend on the material, allows a fast screening and prediction of potentially effective catalysts.

[1] H. J. Freund and M. W. Roberts, Surf. Sci. Rep., 25, 225 (1996).

[2] J. Schumann, et al., J. Phys. Chem. Lett., 12, 10060 (2021).

[3] B. R. Goldsmith, et al., New J. Phys., 19, 013031 (2017).