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Nickel(Ni)is regarded as the most attractive catalyst for dry reforming of methane by carbon dioxide to produce syngas with low H2/CO ratio,which can be used for the Fischer-Tropsch synthesis[1].Magnesia(MgO)with wide band gap and surface basic sites favors the adsorption of carbon dioxide.The polar MgO(111)surface with high surface energy is efficient for maintaining the activity of metal catalysts[2].We carry out ab initio molecular dynamics(AIMD)modeling of the Ni catalysts supported on MgO(111)surface.Results indicate that Ni atoms disperse over the surface when calcinated at 1100 K.Simulated annealing from 1100 to 300 K segregate the Ni catalyst into the sub-surface partially covered with oxygen of the MgO(111)surface.The similarity of the crystal structures of Ni and MgO favors the strong metal-support interaction leading to the surface fusion of them.