6533b82bfe1ef96bd128df31
RESEARCH PRODUCT
Theoretical evaluation of structures and energetics involved in the hydrogenation of hydrocarbons on palladium surfaces
Zsuzsanna VargaGianfranco La MannaDario DucaGiampaolo Baronesubject
chemistryHydrogenComputational chemistryEnergeticsPotential energy surfacechemistry.chemical_elementActivation energyPhysical and Theoretical ChemistryCondensed Matter PhysicsBiochemistryCatalytic hydrogenationPalladiumdescription
Abstract Quantum mechanical calculations were employed to deepen information about the basic properties of the mechanism occurring in the palladium catalytic hydrogenation involving surface hydrogen species of unsaturated hydrocarbons. Activation energy values of elementary events implicated in the whole reaction were computed by potential energy surface analyses, to determine the corresponding occurrence probabilities of the same events. Different surface hydrogen species were pointed out and their relevance in the overall surface process was discussed together with their geometrical and chemical characteristics.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-07-01 | Journal of Molecular Structure: THEOCHEM |