Oxygen reduction reaction on M-S4 embedded graphene: A density functional theory study

- M-S4 structure embedded graphenes as novel catalysts for ORR have been studied.
- The ORR activity of MS4/C catalyst depends on the selection of central metal atom.
- The adsorption energies of ORR intermediates decrease as FeS4/C < CoS4/C < NiS4/C.
- CoS4/C displays better ORR catalytic activity compared with FeS4/C and NiS4/C.