A density functional theory study of ethylene hydrogenation on MgO- and γ-Al2O3-supported carbon-containing Ir4 clusters

Phys Chem Chem Phys. 2015 Feb 21;17(7):4899-908. doi: 10.1039/c4cp02958e.

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.

MeSH terms

  • Adsorption
  • Aluminum Oxide / chemistry*
  • Carbon / chemistry
  • Catalysis
  • Ethylenes / chemistry*
  • Hydrogenation
  • Iridium / chemistry*
  • Magnesium Oxide / chemistry*
  • Models, Molecular

Substances

  • Ethylenes
  • Magnesium Oxide
  • Iridium
  • Carbon
  • ethylene
  • Aluminum Oxide