6533b861fe1ef96bd12c42b2
RESEARCH PRODUCT
Theoretical ab initio study of the vinylcarbene-CuO complex: application to last step of the propylene partial oxidation mechanism on Cu2O
Remedios González-luqueJosé Sánchez-marínR. Montan˜anaIgnacio Nebot-gilsubject
biologyAcroleinGeneral EngineeringAb initioActive siteDissociation (chemistry)CatalysisMetalchemistry.chemical_compoundchemistryComputational chemistryDesorptionvisual_artbiology.proteinvisual_art.visual_art_mediumPartial oxidationdescription
Abstract Using non-empirical pseudopotentials, we have performed a theoretical study on the last step of the propylene partial oxidation mechanism, the acrolein desorption from the catalyst surface. To represent the catalyst we have used a simplified model of a catalyst active site. We have study the C 3 H 4 CuO complex, analysing the dissociation process of the oxygenated complex from a metallic centre. The results indicate that this complex dissociates into cis - and trans -acrolein and a metal site, in a process without energetic barrier.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1988-03-01 | Journal of Molecular Catalysis |