Efficient modulation of NiS2 catalyst via the Cu doping strategy to improve hydrogen evolution reactions in alkaline media

IF 8.1 2区工程技术 Q1 CHEMISTRY, PHYSICAL

International Journal of Hydrogen Energy Pub Date : 2024-11-18 DOI:10.1016/j.ijhydene.2024.11.090

Guanglei Liu , Yutong Feng , Yifan Yang , Shan He , Yuhang Yuan , Yuan Wang , Can Li , Mingxin Ye , Jianfeng Shen

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引用次数: 0

Abstract

Among efficient electrocatalysts used for hydrogen evolution reaction (HER) from electrocatalytic water splitting, the nickel-based sulfides exhibit promising applications via effective heteroatom doping strategy. Herein, we deeply investigate the fundamental mechanism of the Cu doping towards the HER performance improvement of NiS₂ catalyst. Firstly, based on the density functional theory calculations, the Cu doping can efficiently modulate the electronic structure of NiS₂, thereby optimizing the adsorption free energies of hydrogen and H₂O, and enhancing the kinetics of H₂O dissociation. Secondly, we prepare the Cu-doped NiS₂ nanosheet arrays on carbon fiber paper (Cu–NiS₂/CFP), exhibiting superior alkaline HER performances compared with NiS₂ nanosheet arrays on CFP (NiS₂/CFP). Specifically, Cu–NiS₂/CFP shows a low HER overpotential of 75 mV at the cathodic current density of 10 mA/cm² in 1 M KOH. Both aspects of theory calculations and experiments together certify the Cu doping can efficiently modulate NiS₂ catalyst to improve alkaline HER performances.

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通过铜掺杂策略有效调节 NiS2 催化剂，改善碱性介质中的氢气进化反应

在用于电催化水分离氢进化反应（HER）的高效电催化剂中，镍基硫化物通过有效的杂原子掺杂策略展现出广阔的应用前景。在此，我们深入研究了掺杂铜以提高 NiS2 催化剂 HER 性能的基本机制。首先，基于密度泛函理论计算，Cu 掺杂可以有效地调节 NiS2 的电子结构，从而优化氢气和 H2O 的吸附自由能，并增强 H2O 的解离动力学。其次，我们在碳纤维纸上制备了掺铜的 NiS2 纳米片阵列（Cu-NiS2/CFP），与碳纤维纸上的 NiS2 纳米片阵列（NiS2/CFP）相比，表现出更优越的碱性 HER 性能。具体来说，在 1 M KOH 中，阴极电流密度为 10 mA/cm2 时，Cu-NiS2/CFP 的 HER 过电位较低，仅为 75 mV。理论计算和实验两方面共同证明，掺杂铜可以有效地调节 NiS2 催化剂，从而提高碱性 HER 性能。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

International Journal of Hydrogen Energy 工程技术-环境科学

CiteScore

13.50

自引率

25.00%

发文量

3502

审稿时长

60 days

期刊介绍： The objective of the International Journal of Hydrogen Energy is to facilitate the exchange of new ideas, technological advancements, and research findings in the field of Hydrogen Energy among scientists and engineers worldwide. This journal showcases original research, both analytical and experimental, covering various aspects of Hydrogen Energy. These include production, storage, transmission, utilization, enabling technologies, environmental impact, economic considerations, and global perspectives on hydrogen and its carriers such as NH3, CH4, alcohols, etc. The utilization aspect encompasses various methods such as thermochemical (combustion), photochemical, electrochemical (fuel cells), and nuclear conversion of hydrogen, hydrogen isotopes, and hydrogen carriers into thermal, mechanical, and electrical energies. The applications of these energies can be found in transportation (including aerospace), industrial, commercial, and residential sectors.