Breaking linear scaling relationships in oxygen evolution via dynamic structural regulation of active sites

Zheye Zhang, Hongyan Zhao, Shibo Xi, Xiaoxu Zhao, Xiao Chi, Hong Yang, Zhongxin Chen, Xiaojiang Yu, Yang-Gang Wang (), Bin Liu () and Peng Chen ()
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Zheye Zhang: Nanyang Technological University
Hongyan Zhao: Southern University of Science and Technology
Shibo Xi: Technology and Research (A*STAR)
Xiaoxu Zhao: Peking University
Xiao Chi: National University of Singapore
Hong Yang: Suzhou University of Science and Technology
Zhongxin Chen: The Chinese University of Hong Kong
Xiaojiang Yu: National University of Singapore
Yang-Gang Wang: Southern University of Science and Technology
Bin Liu: City University of Hong Kong
Peng Chen: Nanyang Technological University

Nature Communications, 2025, vol. 16, issue 1, 1-12

Abstract: Abstract The universal linear scaling relationships between the adsorption energies of reactive intermediates limit the performance of catalysts in multi-step catalytic reactions. Here, we show how these scaling relationships can be circumvented in electrochemical oxygen evolution reaction by dynamic structural regulation of active sites. We construct a model Ni-Fe2 molecular catalyst via in situ electrochemical activation, which is able to deliver a notable intrinsic oxygen evolution reaction activity. Theoretical calculations and electrokinetic studies reveal that the dynamic evolution of Ni-adsorbate coordination driven by intramolecular proton transfer can effectively alter the electronic structure of the adjacent Fe active centre during the catalytic cycle. This dynamic dual-site cooperation simultaneously lowers the free energy change associated with O–H bond cleavage and O–O bond formation, thereby disrupting the inherent scaling relationship in oxygen evolution reaction. The present study not only advances the development of molecular water oxidation catalysts, but also provides an unconventional paradigm for breaking the linear scaling relationships in multi-intermediates involved catalysis.

Date: 2025
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DOI: 10.1038/s41467-024-55150-9

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