Dynamic catalysts and the digital age: Synthetic consequences

Abstract

The growing insight that interfacial catalysts are dynamic materials with continuously re-forming active sites is investigated here with respect to its consequences for their material science. The contribution bridges the gap between functional understanding and its synthetic consequence by suggesting a generic layer model of a performing redox catalyst. In this concept, there is no more need for model systems as the divide in complexity is removed. Scale-integrating dynamic simulations provide reliable working hypotheses for synthetic targets without having to investigate by experiment every elementary step of the many processes occurring at chemically reacting interfaces. The analysis reveals that both thin film synthetic approaches and conventional synthesis methods yielding improved homogeneity of the pre-catalyst fulfill the requirements for novel materials. In any case, massive efforts are necessary for more precise synthesis protocols enabled through automation and AI-based autonomous optimization. The whole approach will have to be based upon complete operando experiments enabled by digitalization of operation and data analysis integrated into the development workflow.