Physical Sciences and Mathematics Commons^™

Size And Site Dependence Of The Catalytic Activity Of Iridium Clusters Towards Ethane Dehydrogenation, Yingbin Ge, Hao Jiang, Russell Kato, Prasuna Gummagatta

All Faculty Scholarship for the College of the Sciences

This research focuses on optimizing transition metal nanocatalyst immobilization and activity to enhance ethane dehydrogenation. Ethane dehydrogenation, catalyzed by thermally stable Ir_n (n = 8, 12, 18) atomic clusters that exhibit a cuboid structure, was studied using the B3LYP method with triple-ζ basis sets. Relativistic effects and dispersion corrections were included in the calculations. In the dehydrogenation reaction Ir_n + C₂H₆ → H−Ir_n−C₂H₅ → (H)₂−Ir_n−C₂H₄, the first H-elimination is the rate-limiting step, primarily because the reaction releases sufficient heat to facilitate …