Structure–Activity Relationships in Lewis Acid–Base Heterogeneous Catalysis

Heterogeneous catalysts are the key components in industrial chemical transformations. Metal oxides are particularly appealing as catalysts owing to their inherent Lewis acid–base properties that facilitate the activation of chemically inert paraffinic C–H bonds. Computational chemistry provides a rich mechanistic understanding of catalyst functionality through the calculation of accurate thermodynamic and kinetic data that cannot be experimentally accessible. Using these data, one can relate the energy needed for elementary reaction steps with properties of the catalyst, paving the way for computational catalyst discovery. At the heart of this process is the development of structure–activity relationships (SARs) that facilitate the rapid prediction of promising catalytic materials for energy intense industrial transformations, guiding experimentation. In this review article, we highlight SARs on oxides for 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 catalyst discovery.