• 文献标题:   Theoretical prediction of LaNxC4-x-doped graphene as potential bifunctional and acidic-alkaline omnipotent electrocatalysts for oxygen electrode reaction
  • 文献类型:   Article
  • 作  者:   LIU C, WANG DM
  • 作者关键词:   rare earth single atom catalyst, bifunctional catalyst, oxygen electrode reaction, acidic alkaline omnipotent, density functional theory
  • 出版物名称:   APPLIED SURFACE SCIENCE
  • ISSN:   0169-4332 EI 1873-5584
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1016/j.apsusc.2023.157318 EA APR 2023
  • 出版年:   2023

▎ 摘  要

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.