Discovery of promising Cu-based catalysts for selective propane dehydrogenation to propylene assisted by high-throughput computations

Abstract

The development of efficient catalysts with high selectivity is a major challenge for propane dehydrogenation (PDH), which is an on-purpose route to produce propylene. We have developed a high-throughput computational strategy to screen out the promising catalysts for propane dehydrogenation to propylene on Cu-based metal alloys. A total of 1500 candidates of Cu3M1 alloys are constructed, and four efficient descriptors are applied in our high-throughput screening to evaluate the activity and selectivity of catalysts. Four Cu-based alloys of Cu3Cr1, Cu3Pd1, Cu3Pt1, and Cu3Ag1 are identified as promising PDH catalysts, and their superior selectivity towards propylene could be explained by the synergistic effect of Cu and M atoms. Our theoretical screening method could assist the new catalyst design and accelerate the discovery of environment-friendly alloy catalysts for PDH.