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Key role of eg* band broadening in nickel-based oxyhydroxides on coupled oxygen evolution mechanism

Author

Listed:
  • Haoyin Zhong

    (National University of Singapore)

  • Qi Zhang

    (National University of Singapore)

  • Junchen Yu

    (National University of Singapore)

  • Xin Zhang

    (National University of Singapore)

  • Chao Wu

    (Agency for Science, Technology and Research
    Sichuan University)

  • Hang An

    (National University of Singapore)

  • Yifan Ma

    (National University of Singapore)

  • Hao Wang

    (National University of Singapore)

  • Jun Zhang

    (National University of Singapore)

  • Yong-Wei Zhang

    (Technology and Research)

  • Caozheng Diao

    (Singapore Synchrotron Light Sources (SSLS), National University of Singapore)

  • Zhi Gen Yu

    (Technology and Research)

  • Shibo Xi

    (Agency for Science, Technology and Research)

  • Xiaopeng Wang

    (National University of Singapore
    Sichuan University)

  • Junmin Xue

    (National University of Singapore)

Abstract

A coupled oxygen evolution mechanism (COM) during oxygen evolution reaction (OER) has been reported in nickel oxyhydroxides (NiOOH)-based materials by realizing eg* band (3d electron states with eg symmetry) broadening and light irradiation. However, the link between the eg* band broadening extent and COM-based OER activities remains unclear. Here, Ni1-xFexOOH (x = 0, 0.05, 0,2) are prepared to investigate the underlying mechanism governing COM-based activities. It is revealed that in low potential region, realizing stronger eg* band broadening could facilitate the *OH deprotonation. Meanwhile, in high potential region where the photon utilization is the rate-determining step, a stronger eg* band broadening would widen the non-overlapping region between dz2 and a1g* orbitals, thereby enhancing photon utilization efficiency. Consequently, a stronger eg* band broadening could effectuate more efficient OER activities. Moreover, we demonstrate the universality of this concept by extending it to reconstruction-derived X-NiOOH (X = NiS2, NiSe2, Ni4P5) with varying extent of eg* band broadening. Such an understanding of the COM would provide valuable guidance for the future development of highly efficient OER electrocatalysts.

Suggested Citation

  • Haoyin Zhong & Qi Zhang & Junchen Yu & Xin Zhang & Chao Wu & Hang An & Yifan Ma & Hao Wang & Jun Zhang & Yong-Wei Zhang & Caozheng Diao & Zhi Gen Yu & Shibo Xi & Xiaopeng Wang & Junmin Xue, 2023. "Key role of eg* band broadening in nickel-based oxyhydroxides on coupled oxygen evolution mechanism," Nature Communications, Nature, vol. 14(1), pages 1-10, December.
    • Handle: RePEc:nat:natcom:v:14:y:2023:i:1:d:10.1038_s41467-023-43302-2
    DOI: 10.1038/s41467-023-43302-2
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    References listed on IDEAS

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