First Principles Study of spin polarization in Fe-doped monolayer C2N-h2D

Recent multifunctional two-dimensional material research has triggered huge interests in various modifications for substitution of atoms. Instead of novel metals used as the most popular catalysts, nonprecious transition metals are promising candidates for efficient oxidation-reduction transfers. The recent discovery of $Co@C_2N$ has an alternate possiblity as catalysts for the ORR(Oxygen Reduction Reaction) in DSSc(Dye Sensitized Solar Cell) and OER(Oxygen evolution cobalt oxides). Here we report spin-polarized DFT calculations of the structure doped Iron that is one of ferromagnetism atoms like Co to provide a basic desciption of the ferromagnetism of the elemental metals. The spin-density-funtional results present the most stable state energetically is when having pairwise up/down spin.