6533b7dbfe1ef96bd12712dc

RESEARCH PRODUCT

Hydrogenation of light hydrocarbons on palladium: theoretical study of the local surface arrangements

Giampaolo BaroneDario DucaZsuzsanna VargaG. La Manna

subject

chemistry.chemical_classificationSurface (mathematics)Chemistrychemistry.chemical_elementCondensed Matter PhysicsElementary chargeBiochemistryCatalysisMetalPlanarHydrocarbonChemical physicsvisual_artvisual_art.visual_art_mediumOrganic chemistryPhysics::Chemical PhysicsPhysical and Theoretical ChemistryQuantumPalladium

description

Abstract Quantum mechanical calculations at HF, MP2 and DFT levels were used to rationalise the surface effects of the hydrocarbon lateral interactions occurring on single planar metal surfaces or on different adjacent surfaces during the hydrogenation on palladium catalyst. The different values of electronic charge, found in the different atoms of palladium clusters, were suggested as a possible explanation of the non-homogeneous behaviour already inferred for catalyst surface sites having non-isotropic local arrangement.

yearjournalcountryeditionlanguage
2001-06-01Journal of Molecular Structure: THEOCHEM
https://doi.org/10.1016/s0166-1280(00)00843-5