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.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
