Identification of earth-abundant materials for selective dehydrogenation of light alkanes to olefins

Significance Catalytic alkane dehydrogenation is of considerable importance in the synthesis of olefins industrially. However, discovery of highly active, selective, and stable heterogeneous catalysts to replace noble metal Pt remains challenging. By combining descriptor-based microkinetic modeling, high-throughput computations, machine-learning concepts, and experiments, we efficiently evaluated 1,998 bimetallic alloys and successfully identified Ni3 Mo as one of the most promising catalysts in selective ethane dehydrogenation. This work will open new possibilities of using earth-abundant materials as catalysts for essential heterogeneous catalytic reactions.