Electronic structure regulation of Fe-doped Ni2P nanocrystals towards durable electrocatalytic oxygen evolution

IF 9.6 1区材料科学 Q1 MATERIALS SCIENCE, MULTIDISCIPLINARY

Rare Metals Pub Date : 2024-08-05 DOI:10.1007/s12598-024-02845-z

Ya Liu, Xing Cao, Jia-Jia Liu, Mei-Sheng Han, Gao-Wei Zhang, Yu-Bin Zhao, Huan-Hui Chen, Liang Yu, Jun-Rong Zeng, Zhi-Kai Cheng, Liu-Biao Zhong, Li-Juan Song, Ye-Jun Qiu

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Abstract

The inherent electrocatalytic potential of transition metal phosphides (TMPs) for oxygen evolution is influenced by the reduced efficiency of electron transfer resulting from the interaction between electronegative phosphorus atoms and transition metals. Here, we introduce Fe into Ni₂P nanocrystals by thermal injection synthesis method, and anchor them on nickel foam (NF) by facile spraying to prepare self-supporting oxygen evolution reaction (OER) electrocatalyst. Promisingly, the optimized electrode of Ni₂P-Fe-2/NF demonstrates low overpotentials of 212 mV with 10 mA·cm⁻² and a 0.9% decay within 300 h test of 50 mA·cm⁻². Notably, when electrode size was expanded to 600 cm² and applied to a larger electrolyzer, its 9 h decay rate at 6 A current was only 1.69%. Characterization results show that Fe doped NiOOH is generated during OER reaction as actual catalyst. Results from density functional theory (DFT) computations suggest that Fe doping shifts NiOOH d-band center to Fermi level, lowering critical *OOH intermediates formation energy barrier during the OER reaction. These findings inform the large-scale industrial application of TMPs as robust electrocatalysts.

Graphical abstract

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掺杂铁的 Ni2P 纳米晶体的电子结构调控，实现持久的电催化氧进化

过渡金属磷化物（TMPs）固有的氧进化电催化潜力受到负电性磷原子与过渡金属相互作用导致的电子传递效率降低的影响。在此，我们采用热注入合成法将铁引入 Ni2P 纳米晶体，并通过简易喷涂将其锚定在泡沫镍（NF）上，制备了自支撑氧进化反应（OER）电催化剂。令人欣喜的是，优化后的 Ni2P-Fe-2/NF 电极在 10 mA-cm-2 条件下过电位低至 212 mV，在 50 mA-cm-2 条件下测试 300 小时内衰减率为 0.9%。值得注意的是，当电极尺寸扩大到 600 cm2 并应用于更大的电解槽时，其在 6 A 电流下 9 小时的衰减率仅为 1.69%。表征结果表明，掺铁的 NiOOH 在 OER 反应过程中生成了实际催化剂。密度泛函理论（DFT）计算的结果表明，掺杂铁的 NiOOH d 带中心向费米级移动，从而降低了 OER 反应过程中临界 *OOH 中间体的形成能垒。这些发现为 TMPs 作为强效电催化剂的大规模工业应用提供了依据。

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

Rare Metals 工程技术-材料科学：综合

CiteScore

12.10

自引率

12.50%

发文量

2919

审稿时长

2.7 months

期刊介绍： Rare Metals is a monthly peer-reviewed journal published by the Nonferrous Metals Society of China. It serves as a platform for engineers and scientists to communicate and disseminate original research articles in the field of rare metals. The journal focuses on a wide range of topics including metallurgy, processing, and determination of rare metals. Additionally, it showcases the application of rare metals in advanced materials such as superconductors, semiconductors, composites, and ceramics.