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First-principles design of a single-atom–alloy propane dehydrogenation catalyst

2021/06/25 by Ryan T. Hannagan, Georgios Giannakakis, Romain Réocreux +9 · 4 citations
Chemical Engineering · Materials Science · Physics and Astronomy · #Catalysis and Oxidation Reactions #Catalytic Processes in Materials Science #Advanced Chemical Physics Studies

paper · doi:10.1126/science.abg8389

openalex publication_date 2021/06/25 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/31

Abstract

Rhodium atoms for alkane dehydrogenation Nanoparticles of rhodium dispersed on metal oxides are generally poor catalysts for alkane dehydrogenation because the reactants bind too strongly to the metal. Hannagan et al. performed first-principle calculations indicating that single rhodium atoms in a copper surface should be stable and selective for conversion of propane to propene and hydrogen. Model studies of single rhodium atoms embedded in a copper (111) surface revealed a very high selectivity to propene and high resistance to the formation of surface carbon that would deactivate the catalyst. Science , abg8389, this issue p. 1444

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