Heterogeneous Catalysis in Grammar School

The discovery of new catalytically active materials is one of the holy grails of computational chemistry as it has the potential to accelerate the adoption of renewable energy sources and reduce the energy consumption of chemical industry. Indeed, heterogeneous catalysis is essential for the production of synthetic fuels and many commodity chemicals. Consequently, novel solid catalysts with higher activity and selectivity, increased sustainability and longevity, or improved prospects for rejuvenation and cyclability are needed for a diverse range of processes. Unfortunately, computational catalyst discovery is a daunting task, among other reasons because it is often unclear whether a proposed material is stable or synthesizable. This perspective proposes a new approach to this challenge, namely the use of generative grammars. We outline how grammars can guide the search for stable catalysts in a large chemical space and sketch out several research directions that would make this technology applicable to real materials.

Automated summary

The discovery of new catalytically active materials is crucial for advancing renewable energy sources and reducing energy consumption in the chemical industry. However, computational catalyst discovery is challenging due to uncertainties in material stability and synthesizability. This perspective proposes the use of generative grammars as a new approach to overcome this challenge and outlines research directions to make this technology applicable to real materials.