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Zhang et al. J Mater Inf 2024;4:1 https://dx.doi.org/10.20517/jmi.2023.34 Page 11 of 14
Figure 8. Charge density difference and Bader charge when the hydrogen evolution reaction occurs on the metal site for MMN -gra
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/M1M2N -gra.
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Figure 9. 2p projected density of states of N1 atoms in MN -gra and N2 atoms in MMN -gra/M1M2N -gra. DOS: Density of state.
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adsorption on metal sites, the accumulation of charges mainly occurred around the N atoms, while the
depletion of charge was mainly concentrated on the adsorbed H atoms [Supplementary Figure 12].
Moreover, when the N2 sites on NiNiN -gra and CoNiN -gra adsorb H, they have the largest amount of
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charge transfer, which are 0.44 and 0.43 e, respectively. Such massive electron transfer between N2 and H
