In this work, density functional theory calculations have been performed to investigate the catalytic activity of M₃(HIB)₂ complex nanosheets for the oxygen reduction reaction (ORR), where HIB is hexaiminobenzene and M denotes Fe, Os, Ir or Pt. The results showed that the ORR activity of M₃(HIB)₂ is closely related to the selection of the central metal atom. The value of the overpotential increases in the order: Ir₃(HIB)₂ < Fe₃(HIB)₂ < Pt₃(HIB)₂ < Os₃(HIB)₂. Due to its optimum adsorption strength and the smallest value of overpotential, the Ir₃(HIB)₂ nanosheet exhibits the best ORR catalytic activity among the four M₃(HIB)₂ nanosheets. The results of this work provide important fundamental insight for this class of nanosheets materials for the ORR in polymer electrolyte fuel cells.

在这项工作中，已经进行了密度泛函理论计算，以研究M ₃（HIB）₂复合纳米片对氧还原反应（ORR）的催化活性，其中HIB是六亚氨基苯，M表示Fe，Os，Ir或Pt。结果表明，M ₃（HIB）₂的ORR活性与中心金属原子的选择密切相关。过电势的值按以下顺序增加：Ir ₃（HIB）₂  <Fe ₃（HIB）₂  <Pt ₃（HIB）₂  <Os ₃（HIB）₂。由于其最佳的吸附强度和最小的过电势值，Ir ₃（HIB）₂纳米片在四个M ₃（HIB）₂纳米片中表现出最佳的ORR催化活性。这项工作的结果为这类用于聚合物电解质燃料电池中ORR的纳米片材料提供了重要的基础见解。