Knowledge-driven design of boron-based catalysts for oxidative dehydrogenation of propane

Abstract

Metal-free boron-based materials exhibit remarkable performance in oxidative dehydrogenation of propane (ODHP). Rational design of boron-based catalysts requires a systematic understanding of the underlying mechanisms to constitute a knowledge base. This work provides a comprehensive view of the reaction mechanism of the boron-based ODH reaction and discusses the key features of the reaction systems, including the inhibition of deep oxidation, high olefin selectivity, and the role of water in the ODHP reaction. A perspective is provided to propose potential issues in future research, i.e. identification of hidden elementary steps for an extensive understanding of the mechanisms, and application of machine learning techniques to mine the catalyst structure–catalytic performance relationship to guide the discovery of novel boron-based materials.