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Unveiling the electrochemical nitrogen reduction reaction mechanism in heteroatom-decorated-MoCS-MXene: the synergistic effect of single-atom Fe and heteroatom.

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January 2025

Institute of Biomass Engineering, Key Laboratory of Energy Plants Resource and Utilization, Ministry of Agriculture and Rural Affairs, South China Agricultural University, Guangzhou, 510642, China.

Conversion of nitrogen (N) to ammonia (NH) is a significant process that occurs in environment and in the field of chemistry, but the traditional NH synthesis method requires high energy and pollutes the environment. In this work, the charge, orbital and spin order of the single-atom Fe loaded on heteroatom (X) doped-MoCS (X = B, N, O, F, P and Se) and its synergistic effect on electrochemical nitrogen reduction reaction (eNRR) were investigated using well-defined density functional theory (DFT) calculations. Results revealed that the X-element modified the charge loss capability of Fe atoms and thereby introduced a net spin through heteroatom doping, resulting in the magnetic moment modulation of Fe.

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