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Modulation of electronic structure of NiS2/NiS via Fe and Mn dual-doping to boost oxygen evolution reaction

delete2025-08-12
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王露 cover
王露 (Lu Wang)
S
Shuo Wang
B
Bin Luo
DOI：10.1039/D5DT01175Bdelete
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Abstract

Abstract

En 中文
Doping in transition metal sulfides can effectively induce lattice distortion and introduce asymmetry; thereby lowering the energy required to overcome the rate-controlling step in oxygen evolution reactions (OER). This work presents a simple hydrothermal synthesis strategy combined with vapor-phase vulcanization to prepare iron and manganese dual-doped NiS2/NiS nanoflowers with a heterogeneous interface; directly supported on nickel foam (NF). In this approach; NF was adopted not only as a self-supporting conductive substrate but also as the nickel source for the composite. The as-prepared FeMn-NiS2/NiS/NF (FM-NiS2/NiS/NF) exhibits superior OER performance; requiring an ultra-low overpotential of 107 mV at a current density of 10 mA·cm-2 and demonstrating a low Tafel slope of 87.4 mV·dec-1 in alkaline medium. Additionally; the catalyst shows a robust durability; maintaining stable activity after 48 hours of continuous operation; illustrating its high value as a highly efficient OER electrocatalyst. These vigorous OER kinetics primarily originate from the synergistic effects of the NiS2/NiS heterojunction; which provides abundant electroactive sites; and the optimized electronic structure induced by Fe and Mn dual-doping. X-ray photoelectron spectroscopy analysis further reveals an increase in high-valence metal states Mn4+ and an oxidation of Ni2+ to Ni3+ during the OER process; contributing significantly to accelerate the electrochemistry kinetics. Moreover; density functional theory simulations revealed that the cooperative interaction between bimetallic doping and sulfide matrix efficiently tuned the electronic structure and adjusted the d-band center to a more favorable position. This work demonstrates a promising strategy to design high-performance water-splitting catalysts via dual-metal doping and heterointerface engineering.
Keywords:
transition metal sulfides
dual-doping
OER electrocatalyst
heterojunction
density functional theory

Journal

Dalton Transactions cover
Dalton Transactions
IF:
3.3
Papers:
3.3W
Citations:
7.5W

Organization

No organization information available