In this work, various oxygen reduction reaction models at different sites in Fe-N4 catalyst model are established to find the secondary active site for oxygen reduction reaction (ORR). The calculation results show that the carbon atom (C1) adjacent to the N atom on the F-N4 catalyst can act as the secondary active site, when the Fe atom is occupied by ORR intermediates. The rate-determining step at C1 is the adsorption of oxygen molecules in the first step. Our work explore a new ORR reaction pathway on Fe-N4 catalyst, it provides an important theoretical supplement to the development of ORR catalyst.

中文翻译：

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用DFT分析法分析FeN4-石墨烯在氧还原反应中的次级活性位

在这项工作中，在Fe-N4催化剂模型的不同位置建立了各种氧还原反应模型，以找到用于氧还原反应（ORR）的次级活性位。计算结果表明，当Fe原子被ORR中间体占据时，F-N4催化剂上与N原子相邻的碳原子（C1）可以作为次级活性位。C1的速率确定步骤是第一步中氧分子的吸附。我们的工作探索了一种在Fe-N4催化剂上进行ORR反应的新途径，为ORR催化剂的开发提供了重要的理论补充。