Graphene oxides(GOs)or reduced GOs(rGOs)may offer extraordinary potential for chemical functionalization of graphene and devices of novel catalysts.By means of density functional theory computations,we report the origination of chemical reactivity of GOs using Diels–Alder(DA)reaction and oxidative dehydrogenation(ODH)of propane as examples.The mechanisms for enhancing reaction activity of GOs are discussed.Our computations showed that the increased aromaticity of the neighboring carbon ring and Mayer bond orders of the internal C-C bonds are responsible for the high chemical reactivity of GOs toward DA reaction.The epoxy functional group are suggested to be active site for the C–H bond activation of propane.The presence of hydroxyl groups around the active sites facilitates the C–H bond activation.