Berlin 2024 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 111: Heterogeneous Catalysis II

O 111.1: Vortrag

Freitag, 22. März 2024, 10:30–10:45, TC 006

Fast Screening of Metal Alloys for CO₂ Activation by Ab initio Calculations and Local AI Rules — •Herzain I. Rivera-Arrieta, Matthias Scheffler, and Lucas Foppa — The NOMAD Laboratory at the FHI of the Max-Planck-Gesellschaft and IRIS-Adlershof of the Humboldt-Universität zu Berlin

Metal alloy catalysts can weaken the bonds in CO₂, enabling reactions to convert the molecule into valuable products such as methanol. However, the immense compositional and configurational space of alloys hinders the direct high-throughput screening of novel materials. Herein, through DFT-mBEEF calculations, we modeled the CO₂ interaction with surfaces of Single-Atom Alloys, i.e., systems with one atomic dopant embedded in a host metal [1]. Then, out of 24 offered candidate properties, we used the Subgroup Discovery (SGD) approach [2] to unveil rules connecting key electronic and geometric properties of the adsorption sites in SAA with the CO₂ activation process. These rules, which constrain the values of the key properties, allow us to focus on the regions in materials space where the promising catalysts may be located. Besides applying the rules for screening new SAA, we also tested them to search promising Dual-Atom Alloys (DAA), i.e., structures with two dopant atoms [3]. Further calculations confirmed that the selected SAA and DAA can indeed activate CO₂.

[1] R. T. Hannagan, et al., Chem. Rev., 120, 12044 (2020).

[2] S. Wrobel, 1st Europ. Symp. on Princ. of Data Min. and Knowl. Discov., 19, 78 (1997).

[3] D. Behrendt, et al., J. Am. Chem. Soc., 145, 4730 (2023).

Keywords: Carbon Dioxide; Single-Atom Alloys; Artificial Intelligence; Subgroup Discovery