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From:  Regulating the electrocatalytic performance for nitrogen reduction reaction by tuning the N contents in Fe3@NxC20-x (x = 0~4): a DFT exploration
Regulating the electrocatalytic performance for nitrogen reduction reaction by tuning the N contents in Fe<sub>3</sub>@N<sub><i>x</i></sub>C<sub>20-<i>x</i></sub> (<i>x</i> = 0~4): a DFT exploration

Figure 2. Different adsorption structures of N2 on Fe3@C20: (A) end-on and (B) side-on configurations at Fe1 sites; and (C) end-on and (D) side-on configurations at Fe2 sites, with the unit cells marked by black lines.

Journal of Materials Informatics
ISSN 2770-372X (Online)
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