Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence

Foppa L, Sutton C, Ghiringhelli LM, De S, Löser P, Schunk SA, Schäfer A, Scheffler M (2022)

Publication Type: Journal article

Publication year: 2022

Journal

ACS Catalysis American Chemical Society

Book Volume: 12

Pages Range: 2223-2232

Journal Issue: 4

DOI: 10.1021/acscatal.1c04793

Abstract

The design of heterogeneous catalysts is challenged by the complexity of materials and processes that govern reactivity and by the fact that the number of good catalysts is very small in comparison to the number of possible materials. Here, we show how the subgroup-discovery (SGD) artificial-intelligence approach can be applied to an experimental plus theoretical data set to identify constraints on key physicochemical parameters, the so-called SG rules, which exclusively describe materials and reaction conditions with outstanding catalytic performance. By using high-throughput experimentation, 120 SiO2-supported catalysts containing ruthenium, tungsten, and phosphorus were synthesized and tested in the catalytic oxidation of propylene. As candidate descriptive parameters, the temperature and 10 parameters related to the composition and chemical nature of the catalyst materials, derived from calculated free-atom properties, were offered. The temperature, the phosphorus content, and the composition-weighted electronegativity are identified as key parameters describing high yields toward the value-added oxygenate products acrolein and acrylic acid. The SG rules not only reflect the underlying processes particularly associated with high performance but also guide the design of more complex catalysts containing up to five elements in their composition.

Authors with CRIS profile

Luca Ghiringhelli

Involved external institutions

Fritz-Haber-Institut der Max-Planck-Gesellschaft (FHI) DE Germany (DE) hte GmbH DE Germany (DE) BASF SE DE Germany (DE)

How to cite

APA:

Foppa, L., Sutton, C., Ghiringhelli, L.M., De, S., Löser, P., Schunk, S.A.,... Scheffler, M. (2022). Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence. ACS Catalysis, 12(4), 2223-2232. https://doi.org/10.1021/acscatal.1c04793

MLA:

Foppa, Lucas, et al. "Learning Design Rules for Selective Oxidation Catalysts from High-Throughput Experimentation and Artificial Intelligence." ACS Catalysis 12.4 (2022): 2223-2232.

BibTeX: Download