Theoretical study on the graphitic alkyne-like metal-organic framework materials as the high-performance electrocatalysts for oxygen reduction reaction

The catalytic activity of a series of M-HHTC with 3d, 4d, and 5d transition metals as nodes for oxygen reduction reaction (ORR) is studied by density functional theory methods. The binding behavior of reaction species on M-HHTC reveals that the binding energies of *OOH and *O (Delta E*OOH and Delta E*O) exhibit a strong scale relationship with the binding energy of *OH (Delta E*OH). In addition, the volcano plot between Delta E*OH and - eta ORR suggests that M-HHTC (M = Rh, Ir, Cu, Zn) have relatively high ORR activity, and their corresponding eta ORR values are 0.25, 0.33, 0.56, and 0.56 V, respectively.