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1、08/16/200105:42PMChemicalEngineering-v28PS069-11.texPS069-11.xmlAPserialsv2(2000/12/19)Textures2.0THEORYOFZEOLITECATALYSISR.A.vanSanten*andX.RozanskaSchuitInstituteofCatalysis,EindhovenUniversityofTechnologyEindhoven5600MB,TheNetherlandsI.Introduction400II.TheRateofaCata
2、lyticReaction401III.ZeolitesasSolidAcidCatalysts403IV.TheoreticalApproachesAppliedtoZeoliteCatalysis407A.SimulationofAlkaneAdsorptionandDiffusion407B.HydrocarbonActivationbyZeoliticProtons414C.Kinetics427V.ConcludingRemarks432References433Thereactivityofacidiczeolitestot
3、heactivationofhydrocarbonsisusedtoillustratedifferentmodelingapproachesappliedtocatalysis.Quantum-chemicalcalculationsoftransition-stateandground-stateenergiescanbeusedtodetermineelementaryrateconstants.Buttopredictoverallkinetics,quantum-mechanicalstudieshavetobecom-ple
4、mentedwithstatisticalmethodstocomputeadsorptionisothermsanddiffusionconstantsasafunctionofmicroporeoccupation.Therelativelylowturnoverfrequenciesofzeolite-catalyzedreactionscom-paredtosuperacid-catalyzedreactionsareduemainlytohighactiva-tionenergiesoftheelementaryratecon
5、stantsoftheproton-activatedreactions.Thesehighvaluesarecounteractedbythesigni?cantin-teractionenergiesofhydrocarbonswiththezeolitemicroporewalldominatedbyvanderWaalsinteractions.C2001AcademicPress.*Towhomcorrespondenceshouldbeaddressed.399CopyrightC2001byAcademicPressA
6、llrightsofreproductioninanyformreserved.ADVANCESINCHEMICALENGINEERING,VOL.280065-2377/01$35.0008/16/200105:42PMChemicalEngineering-v28PS069-11.texPS069-11.xmlAPserialsv2(2000/12/19)Textures2.0400R.A.VANSANTENANDX.ROZANSKAI.IntroductionPredictabilityofactivity,selectivity
7、,andstabilitybasedonknownstruc-turesofcatalystscanbeconsideredthemainaimofthetheoreticalap-proachesappliedtocatalysis.Here,foraparticularclassofheterogeneouscatalysts,namely,acidiczeolites,wepresentthetheoreticalapproachesthatareavailabletoaccomplishthisgoal,whichleadtoa
8、betterunderstand-ingofmolecularmotionwithinthezeoliticmicroporesandthereactivityofzeoliticprotons.Itisn
