Abstract: The adsorption models of COon the surface of Ni(100) under different conditions were calculated by an improved LEPSmethod.The calculation results show that when COis parallely approaching to the Ni(100) surface with CObond, the adsorption of dissociated atoms Cand Owill occur at the best position of two diagonal by adjacent 5CNat a distance of 1.325 a.u.from the surface and an energy barrier of 2.5 eVmust be overcome.If C-Obond is vertically approaching to the Ni(100) surface, there is a molecular adsorption and the best adsorp-tive position is 5CN.

Key words: Adsorption of CO on Ni(100), Adsorptive model, LEPS potential energy surface