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Abstract

Interfacial catalysts are indispensable functional materials in the energy transformation. The traditional empirical search strategies reach their potential. Knowledge-based approaches have not been able to deliver innovative and scalable solutions. Following a short analysis of the origin of these shortcomings a fresh attempt on the material challenge of catalysis is proposed. The approach combines functional understanding of material dynamics derived from operando analysis with digital catalysis science guiding the exploration of non-linear interactions of material genes to catalytic functions. This critically requires the ingenuity of the synthetic inorganic chemist to let us understand the reactivity of well-defined materials under the specific conditions of catalytic operation. It is the understanding of how the kinetics of phase changes brings about and destroys active sites in catalytic materials that forms the basis of realistic material concepts. A rigorous prediction and engineering of these processes may not be possible due to the complexity of options involved.