title: A density functional theory study of ethylene hydrogenation on MgO- and γ-Al2O3-supported carbon-containing Ir4 clusters.
abstract: Density functional theory was used to investigate the reaction mechanisms of ethylene hydrogenation on MgO(100)- and γ-Al2O3(110)-supported carbon-containing Ir4 clusters. The cluster supported on γ-Al2O3(110) is more active than that on MgO(100), which is consistent with experimental observations. The present calculations show that the binding energies of reactants on the carbon-containing Ir4 cluster are weaker on the γ-Al2O3 supported catalysts compared to the MgO supported Ir cluster. This relatively weak adsorption energy of ethylene on the γ-Al2O3 surface means that ethylene desorption is easier, hence a higher catalytic activity is achieved. To gain further understanding, the energy decomposition method and micro-kinetic analysis are also introduced.
authors.affiliation: College of Chemistry and Life Science, Shenyang Normal University, Shenyang, 110034, P. R. China.
authors.forename: Kezhen
authors.initials: K
authors.lastname: Qi
authors.forename: Jin-Mo
authors.initials: JM
authors.lastname: Zhao
authors.forename: Gui-Chang
authors.initials: GC
authors.lastname: Wang
mesh_terms: D000327:Adsorption; D000537:Aluminum Oxide / Q000737:chemistry*; D002244:Carbon / Q000737:chemistry; D002384:Catalysis; D005030:Ethylenes / Q000737:chemistry*; D006865:Hydrogenation; D007495:Iridium / Q000737:chemistry*; D008277:Magnesium Oxide / Q000737:chemistry*; D008958:Models, Molecular
chemical_list: D005030:Ethylenes; D008277:Magnesium Oxide; D007495:Iridium; D002244:Carbon; C036216:ethylene; D000537:Aluminum Oxide