Potential of Nanocages as Effective Catalysts for Oxygen Reduction Reaction

In this work, the abilities of Ni-C38, Ni-B19N19 and Ni-Si38 for oxygen reduction reaction (ORR) are investigated. The Eformation of Ni-C38, Ni-B19N19 and Ni-Si38 are -4.72, -5.96 and - 6.43 eV. The Ni-Si38 has higher ability to adsorb the ORR species than Ni-C38 and Ni-B19N19. The mechanism 1 is acceptable pathway for oxygen reduction reaction (ORR) on Ni-C38, Ni-B19N19 and Ni-Si38. The Delta Greaction of HO*-catalyst-O* -> O* on Ni-C38, Ni-B19N19 and Ni-Si38 are -1.55, -1.59 and - 1.72 eV. The Delta Greaction of ORR on Ni-C38, Ni-B19N19 and Ni-Si38 are more negative than Delta Greaction of ORR on Pt-based catalysts, Si nanocages and C nanocages in previous works. The overpotential of ORR on Ni-C38, Ni-B19N19 and Ni-Si38 are 0.31, 0.36 and 0.42 V which are lower than overpotential of ORR on Pt catalysts.