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1、PolyhedronVol.16,No.18,pp.3073-3088,1997©1997ElsevierScienceLtd~PergamonAllrightsreserved.PrintedinGreatBritainPII:S0277-5387(96)00581-502775387/97$17.00+0.00AnoverviewofmodelingstudiesinHDS,HDNandHDOcatalysisRobertJ.AngeliciDepartmentofChemistryandAmes
2、Laboratory,IowaStateUniversity,Ames,IA50011,U.S.A.Abstract--Recentlegislationdirectedatreducingsulfurlevelsinpetroleum-basedfuelshasledtonumerousstudiesofcommercialhydrotreating,theprocesswherebysulfur,nitrogen,andoxygenareremovedfromorganiccompoundsinp
3、etroleumfeedstocks.Thegoalofthisoverviewistohighlightorganometallicandcleansurfacemodelstudiesthatofferrealisticwaysofunderstandingdetailsofhydrodesulfurization(HDS),hydrodenitrogenation(HDN)andhydrodeoxygenation(HDO)reactionsastheyoccuronheterogeneoush
4、ydrotreatingcatalysts.©1997ElsevierScienceLtdKeywords:hydrodesulfurization;hydrodenitrogenation;hydrodeoxygenation;thiophene;pyridine;furan.ThisSymposium-in-Printisbeingpublishedatatimewhenthepetroleumindustryaroundtheworldisseekingnewwaystoreducesulfur
5、levelsingasolineandotherfuels.Currently,U.S.federalregulationsrequiregasolinetocontainnomorethan0.1%sulfur(byweight),butthislimitwillbereducedto0.04%bytheyear2000;inCalifornia,only0.003%sulfurwillbepermitted[1].Similarreductionsinsulfurlevelsarebeingimp
6、osedinEuropeancountries.Asotherpartsoftheworldbecomemoreindustrialized,theneedtoreducesulfurlevelswillsurelyincrease.Hydrodesulfurization(HDS)istheprocesswherebysulfurisremovedfromorganosulfurcompoundsthatarepresentinpetroleumdistillatesandotherfeedstoc
7、ksbytreatmentwithhydrogengas(upto200atmpressure)attemperaturesof300--450°C.Thereactionconditionsdepend,inpart,onthesulfurcontentsofthefeedstockswhichtypicallyrangefrom0.2to4%.Themostcommonly-usedcatalystisacombinationofcobaltandmolybdenumsupportedonA120
8、3.TheCoandMoexistprimarilyasCo9S8andMoS2[1,2].UnderHDSconditions,removalofnitrogenandoxygenfromtheirorganiccompoundsinpetroleumalsooccurs.Theseprocessesareknownashydrodenitrogenation(HDN)andhydrodeoxygenation(HDO)[3]andarereprese
