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

Abstract

Abstract This study focuses on the modification of the intrinsic MoSe2 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-MoSe2 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-MoSe2 system. The adsorption energy of Li for the La-MoSe2 system is the opposite of what was concluded for the Ce-MoSe2 and Eu-MoSe2 systems. The adsorption stability of the Se top site of the La-MoSe2 system is the poorest, whereas it is the strongest in the other two systems. Research has shown that RE-MoSe2 could be a potential candidate for Li-absorbing materials.