“…6). Interestingly, the well-known magnetic elements, Fe, 63 Co, 64 and Ni, 65 have relatively symmetric PDOS of spin-up anddown, while many other elements here have relatively asymmetric PDOS. This suggests that at such a TM 1 -N 4 -C coordination environment, the spin states of TMs change significantly, leading to very different catalytic performance compared to their bulk structures.…”