Interface engineering of Fe doped NiO/NiSe2 tailoring d-band center for enhanced oxygen evolution activity

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL Applied Surface Science Pub Date : 2025-07-30 Epub Date: 2025-03-26 DOI:10.1016/j.apsusc.2025.163087

Xinbin Ma , Zeyuan Wang , Baoshan Hou , Yanxing Xu , Ruijian Dong , Cuijuan Xuan

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Abstract

Exploring high-efficiency non-precious metal-based electrocatalysts for the oxygen evolution reaction (OER) is pivotal to unlock sustainable hydrogen production through water electrolysis. Herein, we engineered iron-doped NiO/NiSe₂ (Fe-NiO/NiSe₂) heterostructured catalysts via a two-step solvothermal synthesis and low-temperature selenization. Simply control of calcination conditions enables regulated metal reduction/selenization, thereby tailoring different crystallographic phase and heterointerface formation. Density functional theory (DFT) calculations reveal that oxide/selenide heterointerfaces induce interfacial electron redistribution, reducing bandgap. Concurrently, heterointerface effects upshift d-band center positions compared with Fe-NiO, enhancing the reactivity of metal sites. Benefiting from strong interfacial coupling, enhanced charge transport, and excellent hydrophilicity, the Fe-NiO/NiSe₂ heterostructure delivers exceptional OER property with an overpotential of 251 mV at 10 mA cm⁻², surpassing commercial RuO₂. Furthermore, the Pt/C||Fe-NiO/NiSe₂ electrolyzer demonstrates remarkable overall-water-splitting performance and can working over 100 h continuous period. This work can provide a promising approach for the design and construction of heterointerfacial architectures.

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Fe掺杂NiO/NiSe2裁剪d波段中心增强析氧活性的界面工程

探索用于析氧反应（OER）的高效非贵金属电催化剂对于通过水电解实现可持续制氢至关重要。本文通过两步溶剂热合成和低温硒化制备了铁掺杂NiO/NiSe2 （Fe-NiO/NiSe2）异质结构催化剂。只需控制煅烧条件，就可以调节金属还原/硒化，从而定制不同的晶体相和异质界面形成。密度泛函理论（DFT）计算表明，氧化物/硒化物异质界面诱导界面电子重分布，减小带隙。同时，与Fe-NiO相比，异质界面效应使d波段中心位置上移，增强了金属位点的反应性。Fe-NiO/ nis2异质结构得益于强大的界面耦合、增强的电荷传输和优异的亲水性，在10 mA cm−2下具有251 mV的过电位，超过了商用RuO2。此外，Pt/C||Fe-NiO/ nis2电解槽具有出色的整体水分解性能，连续工作时间可超过100 h。这项工作为异质界面结构的设计和构建提供了一种有前途的方法。

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

Applied Surface Science 工程技术-材料科学：膜

CiteScore

12.50

自引率

7.50%

发文量

3393

审稿时长

67 days

期刊介绍： Applied Surface Science covers topics contributing to a better understanding of surfaces, interfaces, nanostructures and their applications. The journal is concerned with scientific research on the atomic and molecular level of material properties determined with specific surface analytical techniques and/or computational methods, as well as the processing of such structures.