DPG Phi
Verhandlungen
Verhandlungen
DPG

Regensburg 2022 – scientific programme

Parts | Days | Selection | Search | Updates | Downloads | Help

O: Fachverband Oberflächenphysik

O 70: Supported nanoclusters: Structure, Reactions, Catalysis

O 70.9: Talk

Thursday, September 8, 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 Scheffler11The 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).

100% | Mobile Layout | Deutsche Version | Contact/Imprint/Privacy
DPG-Physik > DPG-Verhandlungen > 2022 > Regensburg