• A Computational Investigation on Gas-Phase Molecular Structures of Ethylene and Propylene Adsorbed on Pd and Pt Dimers

    Prechiel A. Barredo and Edgar W. Ignacio, Ph.D.

    Abstract: At 298 K, adsorption mode structures (π and/or di-σ) are obtained for palladium and platinum dimers (Pd2, Pt2 and PdPt) using density functional (B3LYP) theory calculations in the GAMESS-US suite of package. In all cases, LANL08 basis sets with ECP are used for the metal atoms, while 6-31G and 6-31G* are used for the H and C atoms respectively. Abstraction of a hydrogen atom is observed from Pt and Pt2’s interaction with the methyl group of propylene which was not observed from Pd and Pd2’s interaction with the same group using the method described above. The two central important aspects (adsorption and activation) in the catalysis of C=C containing compounds such as ethylene and propylene by transition-metal clusters are determined. For each case, optimized geometries with vibrational frequencies are obtained.

    Keywords: ethylene adsorption, palladium dimer, platinum dimer, propylene methyl group activation.

    Pages: 121 – 132 | Full PDF Paper