Theoretically Revealed and Experimentally Demonstrated Synergistic Electronic Interaction of CoFe Dual-Metal Sites on N-doped Carbon for Boosting Both Oxygen Reduction and Evolution Reactions

Heteronuclear double-atom catalysts, unlike single atom catalysts, may change the charge density of active metal sites by introducing another metal single atom, thereby modifying the adsorption energies of reaction intermediates and increasing the catalytic activities. First, density functional theory calculations are used to figure out the best combination by modeling two transition-metal atoms from Fe, Co, and Ni onto N-doped graphene. Generally, Fe and Co sites are highly active for the oxygen reduction reaction (ORR) and the oxygen evolution reaction (OER), respectively. The combination of Co and Fe to form CoFe-N-C not only further improves the Fe's ORR and Co's OER activities but also greatly enhances…

• NN
  National Natural Science Foundation of China

  Awards: 52150610487, 51850410501
• CU
  Central University Basic Research Fund of China

  Award: JCYJ20190806144813150