Mg-based material is regarded as a very promising hydrogen storage material.However, the temperature of absorption/desorption is so high that its practical applications are limited.Recently,Mg-based layer structures were proposed as hydrogen storage medium.In the present work,stability and hydrogenation properties of Mg/Ni interface were investigated using first-principle method.The stable interface structure is examined by comparing the formation energy of Mg/Ni interface with different matching ways.The adsorption behaves of hydrogen atom in the interface were studied.It is found that the top site is the most stable absorption site for Mg/Ni interface.Electronic structure was analyzed to clarify the bonding interactions between hydrogen atoms and Mg/Ni interface.It is shown that the host atoms in the vicinity of the interfacial zone interact strongly with H atom resulting an improving the hydrogenation properties of Mg.