Updating the sub-nanometric cognition of reconstructed oxyhydroxide active phase for water oxidation

Yu Sun, Yong Xie, Xiaoxuan Chen, Jing Wu, Pengfei Liu, Xin Wang, Zhen Tian, Wenhao Zheng, Zhouyu Jiang, Zhuo Kang () and Yue Zhang ()
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Yu Sun: University of Science and Technology Beijing
Yong Xie: University of Science and Technology Beijing
Xiaoxuan Chen: University of Science and Technology Beijing
Jing Wu: University of Science and Technology Beijing
Pengfei Liu: University of Science and Technology Beijing
Xin Wang: University of Science and Technology Beijing
Zhen Tian: University of Science and Technology Beijing
Wenhao Zheng: University of Science and Technology Beijing
Zhouyu Jiang: University of Science and Technology Beijing
Zhuo Kang: University of Science and Technology Beijing
Yue Zhang: University of Science and Technology Beijing

Nature Communications, 2025, vol. 16, issue 1, 1-14

Abstract: Abstract Unveiling structure-activity correlations at the sub-nanoscale remains an essential challenge in catalysis science. During electrocatalysis, dynamic structural evolution drives the ambiguous entanglement of crystals and electrons degrees of freedom that obscure the activity origin. Here, we track the structural evolution of Ni-based model pre-catalysts (Ni(OH)2, NiS2, NiSe2, NiTe), detailing their catalytically active state during water oxidation via operando techniques and theoretical calculations. We reveal the sub-nanometric structural difference of NiO6 unit with a regular distortion in the reconstructed active phase NiOOH, codetermined by the geometric (bond lengths) and electronic (covalency) structure of the pre-catalysts on both spatial and temporal scales. The symmetry-broken active units induce the delicate balance of the p and d orbitals in NiOOH, further steering the modulation of catalytic intermediate configurations and mechanisms, with improved performance. This work recognizes the fine structural differences of the active phases from the sub-nanometer scale, and quantitatively explains their influence on activity. Our findings provide a more intuitive design framework for high-efficiency materials through targeted symmetry engineering of active units.

Date: 2025
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DOI: 10.1038/s41467-025-58424-y

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