Discovery of highly efficient dual-atom catalysts for propane dehydrogenation assisted by machine learning

Propane dehydrogenation (PDH) is a highly efficient approach for industrial production of propylene, and the dual-atom catalysts (DACs) provide new pathways in advancing atomic catalysis for PDH with dual active sites. In this work, we have developed an efficient strategy to identify promising DACs for PDH reaction by combining high-throughput density functional theory (DFT) calculations and the machine-learning (ML) technique. By choosing the γ-Al₂O₃(100) surface as the substrate to anchor dual metal atoms, 435 kinds of DACs have been considered to evaluate their PDH catalytic activity. Four ML algorithms are employed to predict the PDH activity and determine the relationship between the intrinsic characteristics of DACs and the catalytic activity. The promising catalysts of CuFe, CuCo and CoZn DACs are finally screened out, which are further validated by the whole kinetic reaction calculations, and the highly efficient performance of DACs is attributed to the synergistic effects and interactions between the paired active sites.