通过过渡金属掺杂调整双金属磷酸镍的析氧活性

IF 6.9 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Applied Surface Science Pub Date : 2025-10-09 DOI:10.1016/j.apsusc.2025.164846

Dzaki Ahmad Syaifullah , Muhammad Arkan Nuruzzahran , Rizky Dio Idhola , Nadhratun Naiim Mobarak , Hamad AlMohamadi , Shashikant Patole , Sasfan Arman Wella , Fiki Taufik Akbar , Jenny Rizkiana , Ni Luh Wulan Septiani , Adhitya Gandaryus Saputro

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引用次数: 0

摘要

基于密度泛函理论（DFT）计算，结合计算氢电极（CHE）方法和微动力学模拟，探讨了过渡金属掺杂双金属磷酸镍（NiMPO-X; M = Mn, Fe, Co；掺杂剂 X = Mn, Fe, Co, Cu）的出氧反应（OER）活性。我们的研究结果表明，过渡金属掺杂通过改变局部d带中心和优化表面活性位点的*O结合强度，显著影响了双金属磷酸镍的OER活性。在NiMPO- x体系中，NiFePO-Co的OER性能最好，过电位最小为0.26 V，其次是NiMnPO-Fe（0.27 V）和NiFePO-Mn(0.28 V)，优于未掺杂的双金属NiMPO。这些发现突出了掺杂剂选择对于最大化双金属磷酸镍基催化剂OER活性的重要性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Tuning oxygen evolution activity via transition metal doping in bimetallic nickel phosphates

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Tuning oxygen evolution activity via transition metal doping in bimetallic nickel phosphates

The oxygen evolution reaction (OER) activity of transition metal-doped bimetallic nickel phosphate (NiMPO-X; M = Mn, Fe, Co; dopant X = Mn, Fe, Co, Cu) has been explored based on density functional theory (DFT) calculations combined with the computational hydrogen electrode (CHE) method and microkinetic simulations. Our findings showed that transition metal doping significantly affects the OER activity of bimetallic nickel phosphates by altering the local d-band center and optimizing the *O binding strength at the surface active site. Among NiMPO-X systems, the best OER performance was achieved by NiFePO-Co with a minimum overpotential of 0.26 V, followed by NiMnPO-Fe (0.27 V) and NiFePO-Mn (0.28 V), outperforming the undoped bimetal NiMPO. These findings highlight the importance of dopant selection to maximize the OER activity of bimetallic nickel phosphate-based catalysts.

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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.