Theoretical prediction of LaNxC4-x-doped graphene as potential bifunctional and acidic-alkaline omnipotent electrocatalysts for oxygen electrode reaction

The oxygen reduction/evolution reaction (ORR/OER) on oxygen electrode are the definitive reactions in charge/ discharge process of fuel cells and metal air batteries. The research of bifunctional and acidic-alkaline omnipotent electrocatalysts for the oxygen electrode reaction is of great significance for the development and application of electrochemical storage and conversion technologies. In this paper, the catalytic performance of the rare earth LaNxC4-x-doped graphene (LaNxC4-x-Gra) catalysts has been discussed extensively. The results demonstrate that in the alkaline environment, LaN2C2hex-Gra exhibits potential bifunctional activity with the original eta OER is 0.68 V, and the eta ORR is 0.56 V accompanied by OH ligands modified. Impressive, LaN2C2hex-Gra also shows excellent OER activity in acidic environment with the eta of 0.68 V. Finally, the catalytic activity can be rapidly evaluated by scale relationship with the introduced band center, which will provide guidance for the development of efficient rare earth single atomic catalysts.

Automated summary

The catalytic performance of rare earth LaNxC4-x-doped graphene (LaNxC4-x-Gra) catalysts in the oxygen electrode reaction has been extensively discussed in this paper. The results demonstrate that LaN2C2hex-Gra exhibits excellent OER activity in the alkaline environment with an original η OER of 0.68 V and a bifunctional activity with an η ORR of 0.56 V accompanied by OH ligands modified. Impressively, LaN2C2hex-Gra also shows remarkable OER activity in the acidic environment with an η of 0.68 V. Finally, the introduced band center scale relationship can be used to rapidly evaluate catalytic activity, providing guidance for the development of efficient rare earth single atomic catalysts.