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Theoretical insights into efficient oxygen evolution reaction using non-noble metal single-atom catalysts on W2CO2 MXene

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Abstract

The pursuit of highly active oxygen evolution reaction (OER) catalysts, especially those free of noble metals, is a focal point in fuel cell research. Utilizing extensive density functional theory calculations, this study designed and evaluated the activity and stability of single-atom catalysts (SACs) composed of 3d, 4d and 5d transition metals supported on tungsten-based MXene for OER applications. Results highlighted the exceptional OER performance of Ni@W2CO2, Rh@W2CO2 and Pt@W2CO2, displaying remarkably low overpotentials. The catalytic activity of TM@W2CO2 SACs exhibited a robust correlation with surface properties, particularly the d-band center index and surface work function. Moreover, Ni@W2CO2, Rh@W2CO2 and Pt@W2CO2 emerged as promising candidates for OER and oxygen reduction reaction (ORR) bifunctional catalysis, while Pt@W2CO2 and Rh@W2CO2 showed high potential for OER and hydrogen evolution reaction (HER) bifunctional catalysis. The effectiveness of tungsten-based MXene as a substrate for non-noble-metal SACs marks a breakthrough in OER catalyst design, driving advancements towards sustainable energy solutions and addressing critical challenges in energy conversion and storage.

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摘要

追求高活性析氧反应(OER)催化剂, 特别是不含贵金属的催化剂, 是燃料电池研究的热点. 本研究通过系统的密度泛函理论计算设计并评估了钨基MXene负载的3d, 4d和5d过渡金属组成的单原子催化剂(SACs) 在析氧应用方面的活性和稳定性. 结果表明Ni@W2CO2, Rh@W2CO2和Pt@W2CO2具有优异的OER活性, 显示出非常低的过电位. TM@W2CO2 SACs的催化活性与表面性质密切相关, 特别是d带中心指数和表面功函数. 此外, Ni@W2CO2, Rh@W2CO2和Pt@W2CO2是OER/ORR双功能催化剂的有希望的候选物, 而Pt@W2CO2和Rh@W2CO2在OER/HER双功能催化剂方面表现出很高的潜力. 钨基MXene作为非贵金属SACs载体的有效性标志着OER催化剂设计的突破, 推动了可持续能源解决方案的发展, 并解决了能源转换和存储方面的关键挑战.

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Acknowledgements

This study was financially supported by the National Natural Science Foundation of China (Nos. 22002004 and 92263206), the National Key R&D Program of China (No. 2022YFB2404400), “The Youth Bei**g Scholars program” (No. PXM2021_014204_000023) and the Science and Technology Projects of China Minmetals Corporation (No. 2021ZXA03).

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Authors and Affiliations

  1. Institute of Advanced Battery Materials and Devices, College of Materials Science and Engineering, Bei**g University of Technology, Bei**g, 100124, China

    **g-Yu Zhou, Shu Zhao & Hai-Jun Yu

  2. Key Laboratory of Advanced Functional Materials, Ministry of Education, Bei**g University of Technology, Bei**g, 100124, China

    **g-Yu Zhou, Shu Zhao & Hai-Jun Yu

  3. China ENFI Engineering Corporation, Bei**g, 100038, China

    Zhi-Cheng Han, Tao Yang & Da-Zhou Yan

  4. National Engineering Research Center of Silicon-Based Materials Manufacturing Technology, Luoyang, 471000, China

    Zhi-Cheng Han, Tao Yang & Da-Zhou Yan

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Hai-Jun Yu is an editorial board member for Rare Metals and was not involved in the editorial review or the decision to publish this article. All authors declare that there are no conflict of interest.

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Zhou, JY., Han, ZC., Zhao, S. et al. Theoretical insights into efficient oxygen evolution reaction using non-noble metal single-atom catalysts on W2CO2 MXene. Rare Met. (2024). https://doi.org/10.1007/s12598-024-02838-y

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