d带中心与配位理论-PPT.ppt

存在问题Fig5.DFT-GGAadsorptionenergiesofOandOHonPdandPtskinalloysareplottedasafunctionofthecenterofd-bandprojectedonsurfaceatoms.theexceptionstothed-bandmodelthediscretenatureofelectronicstatesaformidablecomputationalcostXinH,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.天津大学新能源材料研究所InstituteofNewenergyMaterialsTJU天津大学新能源材料研究所InstituteofNewenergyMaterialsTJU天津大学新能源材料研究所InstituteofNewenergyMaterialsTJU标注字体使用行距背景图片出处声明英文TimesNewRoman中文微软雅黑正文1.3本网站所提供的任何信息内容（包括但不限于PPT模板、Word文档、Excel图表、图片素材等）均受《中华人民共和国著作权法》、《信息网络传播权保护条例》及其他适用的法律法规的保护，未经权利人书面明确授权，信息内容的任何部分(包括图片或图表)不得被全部或部分的复制、传播、销售，否则将承担法律责任。OfficePLUS背景图片素材OfficePLUS点击Logo获取更多优质模板（放映模式）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Bj?rkHammerJensK.N?rskovHammerB,MorikawaY,N?rskovJK.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.Universalityinoxygenevolutionelectrocatalysisonoxidesurf