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<p>The technology of H<sub>2</sub> production from water electrolysis has attracted much attention due to its sustainable characteristics. In this paper, through the strategies of atomic doping, the M (M = Fe, Zn and Sn)-Ni<sub>3</sub>S<sub>2</sub>/NF catalyst was successfully prepared for overall seawater splitting. In 1.0&#xa0;M KOH + seawater electrolyte system, the Fe-Ni<sub>3</sub>S<sub>2</sub>/NF shows acceptable stability in a two-electrode system and can achieve efficient overall seawater splitting at a potential of 1.568&#xa0;V. The experimental results show that the increase in activity for Fe-Ni<sub>3</sub>S<sub>2</sub>/NF is attributed to faster electron transfer, more exposure of active sites and enhanced conductivity due to doping of Fe. Through density functional theory calculations, the doping of Fe significantly regulate the d-band center of Ni<sub>3</sub>S<sub>2</sub> catalyst, reduces the Gibbs free energy of hydrogen adsorption, and improves the charge transfer efficiency. This work provides a novel design idea for the development of high-efficiency and low-cost electrodes for seawater electrolysis to produce hydrogen, promotes the sustainable development of hydrogen energy technology, and lays an important foundation for achieving the goal of carbon neutrality.</p>

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Precisely regulating the d-band center of Ni3S2 by doping M (M = Fe, Zn and Sn) as efficient electrocatalytic seawater splitting catalysts

  • 期刊论文

  • 发表日期：

    2026年3月7日

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  • Qiong Fu,
  • Xiaoru Chai,
  • Xiaoqiang Du

摘要

The technology of H2 production from water electrolysis has attracted much attention due to its sustainable characteristics. In this paper, through the strategies of atomic doping, the M (M = Fe, Zn and Sn)-Ni3S2/NF catalyst was successfully prepared for overall seawater splitting. In 1.0 M KOH + seawater electrolyte system, the Fe-Ni3S2/NF shows acceptable stability in a two-electrode system and can achieve efficient overall seawater splitting at a potential of 1.568 V. The experimental results show that the increase in activity for Fe-Ni3S2/NF is attributed to faster electron transfer, more exposure of active sites and enhanced conductivity due to doping of Fe. Through density functional theory calculations, the doping of Fe significantly regulate the d-band center of Ni3S2 catalyst, reduces the Gibbs free energy of hydrogen adsorption, and improves the charge transfer efficiency. This work provides a novel design idea for the development of high-efficiency and low-cost electrodes for seawater electrolysis to produce hydrogen, promotes the sustainable development of hydrogen energy technology, and lays an important foundation for achieving the goal of carbon neutrality.