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《Proceedings of the National Academy of Sciences2011108BligaardSurface Chemistry Special Feature Density .pdf》由会员上传分享，免费在线阅读，更多相关内容在学术论文-天天文库。
1、SPECIALFEATURE:PERSPECTIVEDensityfunctionaltheoryinsurfacechemistryandcatalysisa,b,c,1a,ca,ccJensK.Nørskov,FrankAbild-Pedersen,FelixStudt,andThomasBligaardabSUNCAT-CenterforInterfaceScienceandCatalysis,SLACNationalAcceleratorLaboratory,MenloPark,CA94025;Dep
2、artmentofcChemicalEngineering,StanfordUniversity,Stanford,CA94305;andCenterforAtomic-ScaleMaterialsDesign,DepartmentofPhysics,TechnicalUniversityofDenmark,DK-2800Lyngby,DenmarkEditedbyCharlesT.Campbell,UniversityofWashington,Seattle,WA,andacceptedbytheEdito
3、rialBoardNovember18,2010(receivedforreviewJuly13,2010)Recentadvancesintheunderstandingofreactivitytrendsforchemistryattransition-metalsurfaceshaveenabledinsilicodesignofheterogeneouscatalystsinafewcases.Thecurrentstatusofthefieldisdiscussedwithanemphasisonth
4、eroleofcouplingtheoryandexperimentandfuturechallenges.urfacechemistryisinterestingandchallengingforseveralreasons.ItStakesplaceattheborderbetweenthesolidstateandtheliquidorgasphaseandcanbeviewedasameetingplacebetweencondensed-matterphysicsandchemistry.Theph
5、enomenaatthesolid–gasorsolid–liquidinterfacearecomplicatedforthisreason.Achemicalreactionatametalsurface,forinstance,hasallofthecomplexityofordinarygas-phasere-actions,butinadditiontheusualelectronconservationrulesdonotapplybecausethemetalprovidesasemi-infin
6、itesourceofelectronsattheFermilevel.AnewsetFig.1.Bondformationatatransition-metalsurface.Schematicillustrationoftheformationofofconceptsthereforeneedstobede-achemicalbondbetweenanadsorbatevalencelevelandthesanddstatesofatransition-metalsurface.Thebondischar
7、acterizedbythedegreetowhichtheantibondingstatebetweentheadsorbatestatevelopedtodescribesurfacechemistry.andthemetaldstatesisoccupied.ThehigherthedstatesareinenergyrelativetotheFermilevel,theAnunderstandingofsurfacechemicalmoreemptytheantibondingstatesandthe
8、strongertheadsorptionbond.Adaptedfromref.19.DOS,reactionsisnecessarytodescribealargedensityofstates.numberofsurfacephenomenaincludingsemiconductorprocessing,corrosion,electrochemistry,andheterogeneousc
