简介：UsingvanderWaalscorrecteddensityfunctionaltheory(vdW-DF)methodwehaveinvestigatedtheadsorptionofacetonemoleculeonpristineandPt-dopedgraphene.Severalactivesitesforboththeinteractingsystemshavebeenconsideredintheadsorptionprocessincludingfullgeometryoptimization.Wehaveanalyzedthestructuralandelectricalpropertiesofenergeticallyfavorableconfigurations.TheresultsshowthatadsorptionofacetonemoleculeonthePt-dopedgrapheneisenergeticallypreferable.Thebindingenergyandbondingdistancearedeterminedtobe-5.277eVand2.206A,respectively,accompanyingwithchargetransferof1.11e.Furthermore,thePt-0bondisrathersignificantlyelongatedwhenacetoneisadsorbedonPt-dopedgraphene.Comparedtopristinegraphene,thePt-dopedgraphenehasstrongerinteractionwiththeacetoneandmayprovidemoresensitivesignaiforasingleacetonemolecule.Meanwhile,practically,thebandgapofPt-dopedgraphenewouldbecomereducedafteracetoneadsorption.Consequently,ourfirst-principlesstudypresentsevidenceforacoherentbenchmarkfortheapplicabilityofPt-dopedgrapheneforacetoneadsorptionanddetection.