Catalyst Design for Sustainable Reactions: A Primer toward Knowledge-Driven Innovation

When aiming at designing performant catalysts for existing or novel (sustainable) reactions, a wide variety of methodologies can be adopted, turning catalyst design into a science on its own. However, fundamental knowledge and clear guidelines for the application of these methodologies for catalyst innovation are lacking, impeding truly efficient and adequate catalyst design, with serendipity still playing too important a role. This review fills this gap by systematically categorizing and reviewing the most relevant methodologies and providing their fundamentals. Despite the strong benefit from systematically collected data incoming from digital laboratories, the main common drawback remains how to design catalysts truly "out of the box"? While various methodologies can serve more humble purposes (e.g., fine-tuning catalyst compositions), truly innovative catalyst design can only be achieved via a knowledge-driven approach, strongly supported by kinetic models in combination with suitable catalysis informatics tools.