Abstract
The surface of iron nitrides prefers to be oxidized in the air, which reduces the cycling stability of the supercapacitors. The configurations and electronic and magnetic properties of the O2Fe2N clusters and reaction path from Fe2N + O2 to Fe2O + NO have been calculated by using PBE functional. An O2 molecule prefers to adsorb the Fe-Fe bridge of a Fe2N molecule from the vertical direction. For the ground-state O2Fe2N clusters, two separated O atoms are adsorbed on the Fe-N and Fe-Fe bridges of Fe2N molecule, respectively. The reaction process of Fe2N + O2 → Fe2O + NO undergoes O adsorption and migration. The internal electron transfer from 4s to 3d and 4p orbitals of Fe atoms in the O2Fe2N clusters becomes very important. O2 adsorption significantly decreases the spin of the Fe2N molecule.
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