6533b831fe1ef96bd1298f7e
RESEARCH PRODUCT
Graph-based analysis of ethylene glycol decomposition on a palladium cluster
Francesco FerranteAntonio PrestianniRoberto SchimmentiDonato DecarolisDario DucaRemedios Cortesesubject
Electronic Optical and Magnetic MaterialGraph basedSurfaces Coatings and Filmchemistry.chemical_elementGraph theory02 engineering and technology010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic Materialschemistry.chemical_compoundEnergy (all)General EnergychemistryComputational chemistryOrganic chemistryDensity functional theoryPhysical and Theoretical Chemistry0210 nano-technologyEthylene glycolPalladiumdescription
The ethylene glycol, CH2OH-CH2OH, decomposition mechanism, occurring on a subnanometric palladium cluster shaped by 12 atoms, was investigated by means of density functional theory. Different reaction routes were identified leading to H2 and CO. The whole reaction network was analyzed, framing the results within the graph theory. The possible decomposition pathways were discussed and compared, allowing one to draw a whole picture of all the parallel, possibly competitive, routes that starting from CH2OH-CH2OH originate H2 and CO.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2017-06-29 |