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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 5. The variation of ΔG for the first hydrogenating of side-on N2 against the d-band center (A) and p-band center of Fe2-bonded C/N (B) for the Fe3@NxC20-x(x = 0~4).

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