Search results for "Elementary step"

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CO Oxidation on Cationic Gold Clusters: A Theoretical Study

2008

Aiming at understanding the elementary steps governing the oxidation of CO catalyzed by dispersed or supported gold nanoclusters, the reactivity of molecular species, such as O2 and CO, on neutral and positively charged Au13 clusters have been studied using a DFT approach. Two CO oxidation mechanisms have been simulated, involving respectively the adsorption of CO and O2 on adjacent catalytic sites (two-sites mechanism) and the competitive interaction of the reactants on the same site (single-site mechanism). It is demonstrated that in the former scheme a definite interaction of CO and O2 with both the charged and neutral cluster is effective, but that a chemical reaction between the adsorb…

Latter mechanismInorganic chemistryReaction pathPhotochemistryChemical reactionNeutral clusterNanoclustersCatalysisMolecular specieAdsorptionCompetitive interactionCluster (physics)Reactivity (chemistry)Physical and Theoretical ChemistrySupported golds Engineering main heading: Carbon monoxideEngineering controlled terms: AdsorptionPositively chargedOxidation Engineering uncontrolled terms: Catalytic siteDioxygenChemistryElementary stepCationic polymerizationOxidation of COCatalytic oxidationCO oxidationSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsFlow interactionGeneral EnergyCarbon dioxideCatalytic oxidationChemical oxygen demandCarbon clusterCationic gold clusterChemical reactionGold compoundThe Journal of Physical Chemistry C
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