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Oxygen reduction reaction on M3(hexaiminobenzene)2: A density function theory study
Catalysis Communications ( IF 3.4 ) Pub Date : 2018-06-26 , DOI: 10.1016/j.catcom.2018.06.022
Xuejing Yang , Qiang Hu , Xiuli Hou , Jianli Mi , Peng Zhang

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.



中文翻译:

M 3(六亚氨基苯)2上的氧还原反应:密度泛函理论研究

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。

更新日期:2018-06-26
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