Structure-Activity Relationships in Lewis Acid-Base Heterogeneous Catalysis

Heterogeneous catalysts are the key components inindustrial chemical transformations. Metal oxides are particularlyappealing as catalysts owing to their inherent Lewis acid-baseproperties that facilitate the activation of chemically inert paraffinicC-H bonds. Computational chemistry provides a rich mechanisticunderstanding of catalyst functionality through the calculation ofaccurate thermodynamic and kinetic data that cannot be exper-imentally accessible. Using these data, one can relate the energyneeded for elementary reaction steps with properties of the catalyst,paving the way for computational catalyst discovery. At the heart ofthis process is the development of structure-activity relationships(SARs) that facilitate the rapid prediction of promising catalyticmaterials for energy intense industrial transformations, guiding experimentation. In this review article, we highlight SARs on oxidesfor chemical reactions of high industrial relevance including (i) methane activation and conversion, (ii) alkane dehydrogenation, and(iii) alcohol dehydration. We also discuss current limitations and challenges on SARs and propose future steps to advance catalystdiscovery.