6533b7d9fe1ef96bd126c0ce
RESEARCH PRODUCT
Hydrogenation of acetylene-ethylene mixtures on Pd catalysts: study of the surface mechanism by computational approaches. Metal dispersion and catalytic activity
Gianfranco La MannaZsuzsanna VargaTamás VidóczyDario Ducasubject
Steric effectsMonte Carlo methodSurface energyCatalysisMetalchemistry.chemical_compoundAcetylenechemistryvisual_artvisual_art.visual_art_mediumPhysical chemistryPhysics::Chemical PhysicsPhysical and Theoretical ChemistryDispersion (chemistry)Selectivitydescription
The hydrogenation mechanism of acetylene–ethylene mixtures on Pd catalysts under different experimental conditions was studied by employing a time-dependent Monte Carlo approach set to use a fixed series of event probabilities. The dependence of the catalyst activity and selectivity on the sizes of the metal particles was simulated at microscopic level and the results, also refined by fitting procedures, suggested proper explanations for the apparent nonuniformity of the related experimental findings. The use of the steric hindrance parameter of the surface species and the available surface energy on the metallic catalyst sites was decisive for reproducing the experimental results.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2000-07-21 | Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) |