The oxide layer on iron nitrides restricts the conductivity of electrode materials. The adsorption and dissociation processes of O2 on the Fe4N have been analyzed by using first-principles. Comparing all the O2Fe4N isomers, we find that O atom prefers to locate at the center site of Fe–Fe–Fe plane which stays away from N atom. It means that O2 molecule is dissociated on the surface of Fe4N molecule. Endothermic and exothermic processes occur with the adsorption and decomposition of O2 on the surface of Fe4N. All the O2Fe4N clusters still present higher kinetic activity. For the O2Fe4N clusters, the internal electrons transfer from 4[Formula: see text] to 3[Formula: see text] and 4[Formula: see text] orbitals which are obviously more than those transfer to the other atoms. O atoms acquire less electron from nearby Fe atoms which confirms that the adsorption of O2 on Fe4N is a physical adsorption process. The average spin of the ground-state O2Fe4N clusters is 1.805 [Formula: see text]/atom.

中文翻译：

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氧在四氮化铁上的吸附机理及电学和磁学性质

氮化铁上的氧化层限制了电极材料的导电性。O 的吸附和解离过程2在铁上4N 已通过使用第一性原理进行分析。比较所有的 O2铁4N异构体，我们发现O原子更喜欢位于远离N原子的Fe-Fe-Fe平面的中心位置。这意味着 O2分子在 Fe 表面解离4N分子。吸热和放热过程随着 O 的吸附和分解而发生2在铁表面4N. 所有的 O2铁4N 簇仍然具有更高的动力学活性。对于 O2铁4N个簇，内部电子从4[公式：见正文]转移到3[公式：见正文]和4[公式：见正文]轨道明显多于转移到其他原子的轨道。O 原子从附近的 Fe 原子获得较少的电子，这证实了 O 的吸附2在铁上4N是物理吸附过程。基态 O 的平均自旋2铁4N 个簇为 1.805 [公式：见正文]/原子。