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1、(SupportingInformation)Graphene-BasedDual-MetalSitesforOxygenReductionReaction:ATheoreticalStudyJiayiXu1,AyyappanElangovan2,JunLi2,BinLiu11TimTaylorDepartmentofChemicalEngineering,KansasStateUniversity,Manhattan,KS,66506,USA2DepartmentofChemistry,Kans
2、asStateUniversity,Manhattan,KS,66506,USACorrespondingauthor:jasonxjy@ksu.edu,binliu@ksu.eduS1TableofContentsFigureS1.Optimizeddual-metalsites(consistingofPGM)andconfigurationsofO2,OOH,O,andOHadsorbates.Colorcode:brown-C,lightblue-N,yellow-Fe,darkblue-
3、Co,pink-Ni,purple-Cu,silver-Pt,green-Pd,red-O,andwhite,H.FigureS2.Optimizeddual-metalsites(consistingofnon-PGMonly)andconfigurationsofO2,OOH,O,andOH.Colorcode:brown-C,lightblue-N,yellow-Fe,darkblue-Co,pink-Ni,purple-Cu,red-O,andwhite,H.FigureS3.Optimi
4、zeddual-metalsiteandconfigurationsO2,OOH,O,andOHthatbindontheoppositesideofthepre-adsorbedOHligand.Colorcode:brown-C,lightblue-N,yellow-Fe,darkblue-Co,pink-Ni,purple-Cu,silver-Pt,red-O,andwhite-H.FigureS4.BaderchargeanalysisofFe-Fe(a),Fe-Co(b),Fe-Ni(c
5、),Fe-Cu(d),Co-Co(e),Co-Ni(f),andPt-Co(g)with(right)andwithout(left)thepre-adsorbedOHligand.Colorcode:brown-C,lightblue-N,yellow-Fe,darkblue-Co,pink-Ni,purple-Cu,silver-Pt,red-O,andwhite,H.FigureS5.Optimizeddual-metalsiteandconfigurationsO2,OOH,O,andOH
6、thatbindonthesamesideofthepre-adsorbedOHligand.Colorcode:brown-C,lightblue-N,yellow-Fe,darkblue-Co,pink-Ni,purple-Cu,silver-Pt,red-O,andwhite-H.FigureS6.FreeenergydiagramsofORRover(a)Fe-Fe(OH)s,(b)Fe-Co(OH)s,(c)Fe-Ni(OH)s,(d)Fe-Cu(OH)s,(e)Co-Co(OH)s,(
7、f)Co-Ni(OH)s,and(g)Pt-Co(OH)satthesamesideofOHligand.“”indicatescleansurface.FigureS8.TherelationshipbetweentheadsorptionsofOHandO2(i.e.,∆𝐺𝑂𝐻∗and∆𝐺𝑂∗).2TableS1.Adsorptionfreeenergies(ineV)ofORRintermediatesandonsetpotential(𝑈𝑙𝑖𝑚inV)onthesamesideofpre-
8、adsorbedOH.S2FigureS1Xuetal.S3FigureS2Xuetal.S4FigureS3Xuetal.S5FigureS4Xuetal.S6FigureS5Xuetal.S7FigureS6Xuetal.S8FigureS7Xuetal.S9∆𝐺𝑂∗∆𝐺𝑂𝑂𝐻∗Δ𝐺𝑂∗∆𝐺𝑂𝐻∗𝑈𝑙𝑖𝑚RLS2Fe-Fe(OH)s-0.313.901.550.620.62R7Fe-Co(OH)s-0.034.161.780.75
