Abstract
The “Seven Pillars” of oxidation catalysis proposed by Robert K. Grasselli represent an early example of phenomenological descriptors in the field of heterogeneous catalysis. Major advances in the theoretical description of catalytic reactions have been achieved in recent years and new catalysts are predicted today by using computational methods. To tackle the immense complexity of high-performance systems in reactions where selectivity is a major issue, analysis of scientific data by artificial intelligence and data science provides new opportunities for achieving improved understanding. Modern data analytics require data of highest quality and sufficient diversity. Existing data, however, frequently do not comply with these constraints. Therefore, new concepts of data generation and management are needed. Herein we present a basic approach in defining best practice procedures of measuring consistent data sets in heterogeneous catalysis using “handbooks”. Selective oxidation of short-chain alkanes over mixed metal oxide catalysts was selected as an example.
Highlights
The application of catalyst technologies in the chemical industry stands for efficient and sustainable production of chemicals and fuels
For example, in reactions that yield only one reaction product, i.e., where the catalyst exclusively determines the rate, whereas selectivity is no issue (e.g., CO oxidation over transition metals), descriptors were identified based on linear (Brønsted–Evans–Polanyi (BEP)) [56, 57] relationships between calculated adsorption energies of species involved in the rate-determining step and the reaction barrier [58]
As an alternative to the descriptors based on chemical intuition, we could take the opportunity to use the tools of artificial intelligence, which are currently undergoing renewed interest in heterogeneous catalysis [20,21,22,23,24,25,26,27,28,29,30,31,32], for descriptor identification based on data
Summary
The application of catalyst technologies in the chemical industry stands for efficient and sustainable production of chemicals and fuels. We here propose the introduction of handbooks for all classes of reactions in which the minimum requirement to the investigation of a catalyst is prescribed as a binding directive for and a commitment of the community. We emphasize that the outcome of a catalytic measurement, i.e., the overall reaction rate (activity) or the ratio of various product formation rates (selectivity), strongly depends on how the measurement is performed. This differs from the determination of thermodynamic values (state functions), such as temperature, pressure, chemical potential, or reaction enthalpy.
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