Hydrogenation of ethene catalyzed by Ir atom deposited on γ-Al2O3(001) surface: From ab initio calculations

Abstract: Ethene hydrogenation reaction, catalyzed by an iridium atom adsorbed on γ-Al2O3(001) surface, is studied via ab initio calculations based on density functional theory (DFT). The catalyzed reaction process and activation energy are compared with the counterparts of a reaction occurs in vacuum condition. It is found that the activation energy barrier is substantially lowered by the adsorbed Ir atom on the γ-Al2O3(001). The catalyzed reaction is modeled in two steps: (1) Hydrogen molecular dissolution and then bonded with C2H4 molecular. (2) Desorption of the C2H6 molecular from the surface. [Copyright &y& Elsevier]