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1、华山论剑:d-bandcenter理论与配位理论学生：吴德垚2017年07月05日ReactivityDescriptorsimpleandeffectived-bandcenter理论BjørkHammerJensK.NørskovHammerB,MorikawaY,NørskovJK.COchemisorptionatmetalsurfacesandoverlayers[J].Physicalreviewletters,1996,76(12):2141.吉布斯自由能变ManIC,SuHY,Calle‐VallejoF,etal.Universalityinoxyge
2、nevolutionelectrocatalysisonoxidesurfaces[J].ChemCatChem,2011,3(7):1159-1165.Fig2.StandardfreeenergydiagramfortheOERatzeropotential(U=0)台阶图ManIC,SuHY,Calle‐VallejoF,etal.Universalityinoxygenevolutionelectrocatalysisonoxidesurfaces[J].ChemCatChem,2011,3(7):1159-1165.Fig3.Adsorptionenergyo
3、fHOO*plottedagainsttheadsorptionenergyofHO*.ManIC,SuHY,Calle‐VallejoF,etal.Universalityinoxygenevolutionelectrocatalysisonoxidesurfaces[J].ChemCatChem,2011,3(7):1159-1165.Fig4.trendstowardsoxygenevolutionplottedforperovskites.Theoreticaloverpotentialvstheexperimental火山图ManIC,SuHY,Calle‐V
4、allejoF,etal.Universalityinoxygenevolutionelectrocatalysisonoxidesurfaces[J].ChemCatChem,2011,3(7):1159-1165.存在问题Fig5.DFT-GGAadsorptionenergiesofOandOHonPdandPtskinalloysareplottedasafunctionofthecenterofd-bandprojectedonsurfaceatoms.theexceptionstothed-bandmodelthediscretenatureofelectr
5、onicstatesaformidablecomputationalcostXinH,LinicS.Communications:Exceptionstothed-bandmodelofchemisorptiononmetalsurfaces:Thedominantroleofrepulsionbetweenadsorbatestatesandmetald-states[J].2010.配位理论HongliangXinFedericoCalle-VallejoFig6.Adsorptionenergiesof*OHatop,describedbygeneralized(
6、left)andhydrogen-containingspeciesagainstCNandInusual(right)coordinationnumbersofthesitestowhichtheadsorbateisbound.Forexample:CN=(9/12*6+12/12*3)Calle‐VallejoF,MartínezJI,García‐LastraJM,etal.Fastpredictionofadsorptionpropertiesforplatinumnanocatalystswithgeneralizedcoordinationnumbers[
7、J].AngewandteChemieInternationalEdition,2014,53(32):8316-8319.Fig7.TrendsintheadsorptionenergiesofextendedsurfacesasafunctionofCN(left)andd-bandcenter(right).Calle‐VallejoF,MartínezJI,García‐LastraJM,etal.Fastpredictionofadsorptionpropertiesforplatinumnanocatalystswithgen
