Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 85: Heterogeneous Catalysis I
O 85.4: Talk
Thursday, March 21, 2024, 11:15–11:30, TC 006
Design of Palladium-Based Alloys for the Catalytic Hydrogenation of Concentrated Acetylene via Mechanochemical Synthesis and Artificial Intelligence — •Lucas Foppa1, Jacopo de Bellis2, Klara S. Kley2, Jonathan Mauss2, Rohini Khobragade2, Ferdi Schüth2, and Matthias Scheffler2 — 1The NOMAD Laboratory at the FHI of the MPG and IRIS-Adlershof of the HU Berlin, Germany — 2MPI Für Kohlenforschung, Germany
The discovery of new materials for catalysis is challenged by the intricate interplay of underlying processes governing the performance. Here, we combine consistent experimental and theoretical data [1] and apply symbolic regression (SR) in order to identify nonlinear relationships between the measured performance and key physicochemical parameters. These parameters are correlated with the most relevant underlying processes governing the reactivity. We apply this approach to the selective hydrogenation of concentrated acetylene on palladium-based alloys synthesized by ball milling.[2] The SR models highlight the crucial interaction of carbon with the catalyst and describe the evolution of the catalyst selectivity with time on stream. Guided by the SR models, new bimetallic and trimetallic alloys are synthesized and their catalytic performance is tested.
[1] R. Miyazaki et al., DOI:10.26434/chemrxiv-2023-x (2023).
[2] K. S. Kley et al., Catal. Sci. Technol. 13, 119 (2023).
Keywords: Materials Discovery; Artificial Intelligence; Hydrogenation