▎ 摘　　要

Nickel or nickel hydroxide clusters and graphene oxide GO) composites are novel nanomaterials in the application of electrochemical catalysts. In this work, we calculated the energy of Ni-4 adsorbed onto saturated hydroxyl graphene oxide hGO), which forms a Ni-4(OH)(3) cluster on the hydroxyl graphene oxide Ni-4(OH)(3)-hGO) and releases 4.47 eV 5.22 eV with DFT-D3 correction). We subsequently studied the oxidation of CO on the Ni-4(OH)(3)-hGO system via three mechanisms - LH, ER and carbonated mechanisms. Our results show that the activation energy for oxidation of the first CO molecule according to the ER mechanism is 0.14 eV 0.12 eV with DFT-D3 correction), much smaller than that with LH (E-a = 0.65 eV, 0.61 eV with DFT-D3 correction) and with carbonated Ea = 1.28 eV, 1.20 eV with DFT-D3 correction) mechanisms. The barrier to oxidation of the second CO molecule to CO2 with the ER mechanism increases to 0.43 eV 0.37 eV with DFT-D3 correction), but still less than that via LH Ea = 1.09 eV, 1.07 eV with DFT-D3 correction), indicating that CO could be effectively oxidized through the ER mechanism on the Ni-4(OH)(3)/hGO catalyst.