Single atom catalysts supported on N-doped graphene toward fast kinetics in Li–S batteries: a theoretical study

We built a novel strategy to systematically screen 3d to 5d transition metal single atom catalysts supported on N-doped defective graphene, M@N3/G and M@N4/G, toward fast kinetics in Li−S batteries. Cr@N4/G and Mn@N4/G are preferentially recommended.