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

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 () and Junmin Xue ()
Additional contact information
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
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
Junmin Xue: National University of Singapore

Nature Communications, 2023, vol. 14, issue 1, 1-10

Abstract: 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.

Date: 2023
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DOI: 10.1038/s41467-023-43302-2

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