Abstract
The design and development of low-cost and highly efficient electrocatalysts for nitrogen reduction reaction is crucial for NH3 synthesis. Herein, by means of comprehensive density functional theory (DFT) calculations and thermodynamic analysis, the catalytic mechanisms of N2 to NH3 conversion on single Fe atom embedded in single vacancy and N-doped graphene are systematically investigated. Significantly, the magnetic moment of Fe atom varies with the coordination of neighboring N atom. An approximately linear scaling is found between the adsorption energy of N atom (ΔEN*) and Fe magnetic moment. The increased magnetic moment of Fe atom can strengthen the ΔEN*, and promote the charge transfer between the N2 molecule and substrates, resulting in a substantially lower overpotential for N2 electroreduction. Our results highlight an important role of Fe magnetism in N2 activation, which offers a novel strategy for inspiring the rational design of highly efficient carbon-based materials for N2 fixation and conversion.
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