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

• Published in: Journal of catalysis 2024-10, Vol.438, p.115718, Article 115718
• Main Authors: Wang, Xianpeng, Zhao, Hao, Ma, Yanxia, Wang, Lu, Li, Youyong, Chi, Lifeng
• Format: Article
• Language: English
• ISSN: 0021-9517
• DOI: 10.1016/j.jcat.2024.115718

[Display omitted] •Develop a high-throughput workflow to identify promising alloys for propane dehydrogenation.•Reveal synergistic effects in metal alloy surfaces.•Screen out a few promising catalysts for propane dehydrogenation with superior selectivity towards propylene. 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.