Bimetallic alloys encapsulated in fullerenes as efficient oxygen reduction or oxygen evolution reaction catalysts: A density functional theory study

•The ORR and OER on bimetallic alloys encapsulated in fullerenes are studied by DFT.•C50 and C60 are the better carbon shell to encapsulate bimetallic alloys than C40.•Co1Ni3@C50 possesses the best ORR activity with the overpotential of 0.35 V.•Co2Ni2@C60 has the most excellent OER activity with the overpotential of 0.36 V.