Learning design rules for selective oxidation catalysts from high-throughput experimentation and artificial intelligence

21 October 2021, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 compared 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-hroughput experimentation, 120 SiO 2 -supported catalysts containing ruthenium, tungsten and phosphorus were synthesized and tested in the catalytic oxidation of propylene. As candidate descriptive parameters, the temperature and ten 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 towards the value-added oxygenate products acrolein and acrylic acid. The SG rules not only reflect the underlying processes particularly associated to high performance but also guide the design of more complex catalysts containing up to five elements in their composition.


artificial intelligence
subgroup discovery
high-throughput experimentation
selective oxidation


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