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Zeolites as Transition-Metal-Free Hydrogenation Catalysts: A Theoretical Mechanistic Study

Senger, Stefan; Radom, Leo

Description

The B3-LYP/6-311+G(3df,2p)//B3-LYP/6-31G(d) procedure has been used to study the zeolite catalyzed hydrogenation of prototypical doubly bonded systems. Both Bronsted acid and alkali metal sites in model zeolites have been examined. For the hydrogenation of ethene, the barrier is predicted to be lowered by about 50% at the Bronsted acid sites and by about 40% at the alkali metal sites. The barriers for the hydrogenation of formimine and formaldehyde are predicted to be lowered even more...[Show more]

dc.contributor.authorSenger, Stefan
dc.contributor.authorRadom, Leo
dc.date.accessioned2015-12-13T23:17:44Z
dc.identifier.issn0002-7863
dc.identifier.urihttp://hdl.handle.net/1885/89846
dc.description.abstractThe B3-LYP/6-311+G(3df,2p)//B3-LYP/6-31G(d) procedure has been used to study the zeolite catalyzed hydrogenation of prototypical doubly bonded systems. Both Bronsted acid and alkali metal sites in model zeolites have been examined. For the hydrogenation of ethene, the barrier is predicted to be lowered by about 50% at the Bronsted acid sites and by about 40% at the alkali metal sites. The barriers for the hydrogenation of formimine and formaldehyde are predicted to be lowered even more substantially, with remarkably low overall barriers of 30 and 60 kJ mol-1, respectively, at the Bronsted acid sites of the zeolites. The alkali metal sites of the zeolites are found to be not quite as effective as the Bronsted acid sites in lowering the hydrogenation barriers in these two cases, as for ethene. Comparisons are made with relevant experimental data.
dc.publisherAmerican Chemical Society
dc.sourceJournal of the American Chemical Society
dc.subjectKeywords: formaldehyde; imine; metal; zeolite; article; catalysis; catalyst; chemical reaction kinetics; hydrogenation; model; reaction analysis; theory
dc.titleZeolites as Transition-Metal-Free Hydrogenation Catalysts: A Theoretical Mechanistic Study
dc.typeJournal article
local.description.notesImported from ARIES
local.description.refereedYes
local.identifier.citationvolume122
dc.date.issued2000
local.identifier.absfor030601 - Catalysis and Mechanisms of Reactions
local.identifier.ariespublicationMigratedxPub20074
local.type.statusPublished Version
local.contributor.affiliationSenger, Stefan, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationRadom, Leo, College of Physical and Mathematical Sciences, ANU
local.description.embargo2037-12-31
local.bibliographicCitation.startpage2613
local.bibliographicCitation.lastpage2620
local.identifier.doi10.1021/ja9935097
dc.date.updated2015-12-12T08:54:13Z
local.identifier.scopusID2-s2.0-0034701216
CollectionsANU Research Publications

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