First-principles design of a single-atom–alloy propane dehydrogenation catalyst
Ryan T. Hannagan, Georgios Giannakakis, Romain Réocreux, Julia Schumann, Jordan Finzel, Yicheng Wang, Angelos Michaelides, Prashant Deshlahra, Phillip Christopher, Maria Flytzani‐Stephanopoulos, Michail Stamatakis, E. Charles H. Sykes
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