First-principles study of metal Li adsorption on RE-MoSe2 surface

Abstract This study focuses on the modification of the intrinsic MoSe 2 using rare earth (RE) elements and investigates its structure, adsorption energy, magnetic properties and work function. Modification studies show that all doping models exhibit metallic properties and all introduce varying degrees of magnetism. In order to investigate the effect of modification means on the adsorption effect, the adsorption of Li on RE-MoSe 2 at different sites was investigated by using first-principles density functional theory. It is found that although the doping of La element produces the strongest magnetism. However, its magnetism is significantly weakened or even disappears when Li is adsorbed on the Mo top site of the La-MoSe 2 system. The adsorption energy of Li for the La-MoSe 2 system is the opposite of what was concluded for the Ce-MoSe 2 and Eu-MoSe 2 systems. The adsorption stability of the Se top site of the La-MoSe 2 system is the poorest, whereas it is the strongest in the other two systems. Research has shown that RE-MoSe 2 could be a potential candidate for Li-absorbing materials.