华山论剑:d-bandcenter理论与配位理论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.Universalityinoxygenevolutionelectrocatalysisonoxidesurfaces[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.AdsorptionenergyofHOO*plottedagainsttheadsorptionenergyofHO*.ManIC,SuHY,Calle‐VallejoF,etal.Universalityinoxygenevolutionelectrocatalysisonoxidesurfaces[J].ChemCatChem,2011,3(7):1159-1165.*Fig4.trendstowardsoxygenevolutionplottedforperovskites.Theoreticaloverpotentialvstheexperimental火山图ManIC,SuHY,Calle‐VallejoF,etal.Universalityinoxygenevolutionelectrocatalysisonoxidesurfaces[J].ChemCatChem,2011,3(7):1159-1165.存在问题Fig5.DFT-GGAadsorptionenergiesofOandOHonPdandPtskinalloysareplottedasafunctionofthecenterofd-bandprojectedonsurfaceatoms. theexceptionstothed-bandmodel thediscretenatureofelectronicstates aformidablecomputationalcostXinH,LinicS.Communications:Exceptionstothed-bandmodelofchemisorptiononmetalsurfaces:Thedominantroleofrepulsionbetweenadsorbatestatesandmetald-states[J].2010.配位理论HongliangXinFedericoCalle-VallejoFig6.Adsorptionenergiesof*OHatop,describedbygeneralized(left)andhydrogen-containingspeciesagainstCNandInusual(right)coordinationnumbersofthesitestowhichtheadsorbateisbound.Forexample:CN=(9/12*6+12/12*3)Calle‐VallejoF,MartínezJI,García‐LastraJM,etal.Fastpredictionofadsorptionpropertiesforplatinumnanocatalystswithgeneralizedcoordinationnumbers[J].AngewandteChemieInternationalEdition,2014,53(32):8316-8319.Fig7.TrendsintheadsorptionenergiesofextendedsurfacesasafunctionofCN(left)andd-bandcenter(right).Calle‐VallejoF,MartínezJI,García‐LastraJM,etal.Fastpredictionofadsorptionpropertiesforplatinumnanocatalystswithgeneralizedcoordinationnumbers[J].AngewandteChemieInternationalEdition,2014,53(32):8316-8319.Calle-VallejoF,TymoczkoJ,ColicV,etal.Findingoptimalsurfacesitesonheterogeneouscatalystsbycountingnearestneighbors[J].Science,2015,350(6257):185-189.Calle-VallejoF,LoffredaD,KoperMTM,etal.Introducingstructuralsensitivityintoadsorption–energyscalingrelationsbymeansofcoordinationnumbers[J].Naturechemistry,2015,7(5):403-410.SlaterJC,KosterGF.SimplifiedLCAOmethodfortheperiodicpotentialproblem[J].PhysicalReview,1954,94(6):1498.Fig10.COadsorptionenergyasafunctionof(a)thegeneralizedcoordinationnumberCN,and(b)theorbitalwisecoordinationnumberCNs(c)d-bandcenterand(d)thecouplingmatrixelementMaX,XinH.Orbitalwisecoordinationnumberforpredictingadsorptionpropertiesofmetalnanocatalysts[J].PhysicalReviewLetters,2017,118(3):036101.ThankYou
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