6533b854fe1ef96bd12af39f
RESEARCH PRODUCT
Structural and Kinetic DFT Characterization of Materials to Rationalize Catalytic Performance
Antonio PrestianniGiampaolo BaroneDario DucaFrancesco FerranteTeresa RubinoV. D’annaRemedios CorteseSergio GiuffridaG. Li ManniNerina ArmataG. Baldissinsubject
Materials sciencechemistry.chemical_elementGeneral ChemistryCarbon nanotubeCatalysisCatalysisCharacterization (materials science)law.inventionAdsorptionchemistryChemical engineeringlawCluster (physics)Organic chemistryReactivity (chemistry)Density functional theoryDFT catalysis computational chemistryPalladiumdescription
This review shortly discusses recent results obtained by the application of density functional theory for the calculations of the adsorption and diffusion properties of small molecules and their reactivity on heterogenous catalytic systems, in the ambit of the Nanocat project. Particular focus has been devoted to palladium catalysts, either in atomic or small cluster form. Some protocols have been tested to obtain efficient ways able to treat the electronic and geometric influence of supports like zeolites and carbon nanotubes on the catalytic properties of palladium. The hydroisomerization of cis-but-2-ene is discussed as model reaction on supported and unsupported Pd clusters. Some preliminary results on the structural investigation of systems formed by a palladium clusters and block copolymers are also presented.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2009-01-21 | Topics in Catalysis |