Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 70: Supported nanoclusters: Structure, Reactions, Catalysis

O 70.9: Vortrag

Donnerstag, 8. September 2022, 17:15–17:30, H6

AI with Experimental and Theoretical Data toward the Understanding CO₂ Hydrogenation Catalysis: The Role of the Support Materials — •Ray Miyazaki¹, Kendra Belthle², Harun Tüysüz², Lucas Foppa¹, and Matthias Scheffler¹ — ¹The NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Germany — ²Max-Planck-Institut für Kohlenforschung, Germany

The genesis of organic molecules from CO₂ at a hydrothermal vent, which is a fissure on the seafloor, is one of the theories for the origin of life [1]. We focus on CO₂ hydrogenation catalyzed by cobalt nanoparticles supported on SiO₂, which mimic the environment of a hydrothermal vent. In particular, we investigate the role of support materials by using several amorphous SiO₂ supports incorporating different elements (e.g., Ti, Zr). In this study, the experimental selectivity toward organic molecules (e.g., methanol, formic acid) is modeled by the sure-independence screening and sparsifying operator (SISSO) AI approach [2]. Both experimental and theoretical data are adopted as the input features for SISSO, such as atomic-scale features calculated by density functional theory and experimental characterization data. Our approach identifies the key descriptive parameters correlated to the selectivity, which lead to a better understanding of the origin of life and to design of novel CO₂ hydrogenation catalysts.
[1] M. Preiner et al., Nat. Ecol. Evol., 4, 534-542 (2020).
[2] R. Ouyang et al., Phys. Rev. Mater., 2, 083802 (2018).