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(SupportingInformation)Graphene-BasedDual-MetalSitesforOxygenReductionReaction:ATheoreticalStudyJiayiXu1*,AyyappanElangovan2,JunLi2,BinLiu1*1TimTaylorDepartmentofChemicalEngineering,KansasStateUniversity,Manhattan,KS,66506,USA2DepartmentofChemistry,KansasStateUniversity,Manhattan,KS,66506,USA*Correspondingauthor:jasonxjy@ksu.edu,binliu@ksu.eduS1
1TableofContentsFigureS1.Optimizeddual-metalsites(consistingofPGM)andconfigurationsofO2,OOH,O,andOHadsorbates.Colorcode:brown-C,lightblue-N,yellow-Fe,darkblue-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.Optimizeddual-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),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,andOHthatbindonthesamesideofthepre-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,(f)Co-Ni(OH)s,and(g)Pt-Co(OH)satthesamesideofOHligand.“*”indicatescleansurface.FigureS8.TherelationshipbetweentheadsorptionsofOHandO2(i.e.,∆???∗and∆??∗).2TableS1.Adsorptionfreeenergies(ineV)ofORRintermediatesandonsetpotential(????inV)onthesamesideofpre-adsorbedOH.S2
2FigureS1Xuetal.S3
3FigureS2Xuetal.S4
4FigureS3Xuetal.S5
5FigureS4Xuetal.S6
6FigureS5Xuetal.S7
7FigureS6Xuetal.S8
8FigureS7Xuetal.S9
9∆??∗∆????∗Δ??∗∆???∗????RLS2Fe-Fe(OH)s-0.313.901.550.620.62R7Fe-Co(OH)s-0.034.161.780.750.73R3Fe-Ni(OH)s0.164.302.210.930.62R4Fe-Cu(OH)s0.024.332.180.820.59R4Co-Co(OH)s0.124.502.651.310.42R4Co-Ni(OH)s0.294.672.751.320.25R4Pt-Co(OH)s0.184.572.681.390.35R4TableS1Xuetal.S10
