A facile and efficient approach is developed to simultaneously functionalize and reduce graphene oxide (GO) containing isocyanate groups with toluene-2,4-diisocyanate (TDI). In this approach, the reaction between some isocyanate groups of TDI and oxygen containing functional groups of GO has occurred, with the GO reducing. The result can be found that others active isocyanate groups of TDI remain upon surface of GO, and the surface of GO changes from hydrophile to hydrophobic. In order to obtain the largest amount of isocyanate groups on surface of TDI-rGO, appropriate temperature and equilibrium time of the reaction are determined to be 75 degrees C and 5h. (C) 2014 Elsevier B.V. All rights reserved.