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Updated: Jan 11, 2026

Protocol of Electrochemical Test and Characterization of Aprotic Li-O2 Battery
Published on: July 12, 2016
Unlocking the Orbital Interaction Mode in Li-O2 Batteries
Yicheng Zeng1, Yin Zhou2, Fangze Liu3
1Experimental Center of Advanced Materials, School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, China.
Abstract:
Understanding electrocatalyst-intermediate orbital interaction in oxygen evolution reactions (OER) is critical for designing high-performance lithium-oxygen (Li-O2) batteries, yet remains a significant challenge. In this study, we employed a CdSe-based catalyst as a model cathode to deeply investigate the catalyst-intermediate interaction and its effect on OER activity. Compared to the 4d orbital electronic states of Cd in CdSe, electron transfer from CdSe to ZnS in the CdSe/ZnS heterojunction results in a downward shift of the Cd 4d suborbital energy levels. The differences in the Cd 4d orbital electronic states between CdSe and CdSe/ZnS cause distinct orbital interaction mode with LiO2 intermediate, ultimately leading to variations in OER activity. Specifically, compared to the strong Cd 4dxy-O 2Px/y orbital interaction mode between CdSe and LiO2, the weaker Cd 4dz 2-O 2Py orbital interaction mode between CdSe/ZnS and LiO2 significantly reduces the activation energy of the rate-determining step, thereby enhancing OER activity. This finding provides theoretical guidance for the design of OER electrocatalysts in Li-O2 batteries.
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