First-principles study of adsorption and migration of alkali and alkaline earth metals (Rb, Cs, and Ba) on graphene

Machine-learning-assisted discovery of boron-doped graphene with high work function as an anode material for Li/Na/K-ion batteries

“…The surface work function (WF) of graphene plays a critical role in electronics, [1][2][3] energy storage, 4,5 and catalysts. 6,7 To achieve the desired material performance, a lot of approaches have focused on modulating the WF of graphene, including applying an external electric field, 8,9 surface modification, [10][11][12][13][14] layer stacking, 15,16 structural tailoring, 17,18 and heteroatom doping. 4,[19][20][21] Among these methods, chemical doping can effectively improve the thermodynamic properties of graphene with atomic controllability, 22 endowing it with diverse material properties and promoting its applications in energy storage and conversion.…”