Mechanistic insights into LYNF perovskite zinc–air battery
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Zinc air battery manucript-Revised R2 2black.pdf (2.17 MB)
0009-0003-3911-6721 Date
2026-05-20
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Elsevier
Abstract
The present work utilizes in-situ Raman spectroscopy combined with computational modelling to elucidate the mechanistic origin of the catalytic activity in La0.85Y0.15Ni0.7Fe0.3O3 (LYNF) in the operation of a zinc-air battery (ZAB). The findings reveal that Y/Fe substitution significantly enhances the bifunctional catalytic behaviour of LaNiO₃, following a bidentate pathway for the discharge phase and the corresponding lattice oxygen mechanism (LOM) for the charge phase, during ZAB operation. The in-situ Raman analysis identify superoxide intermediate peaks at 1130 cm-1 during battery cycling, suggesting that the oxygen vacancies serve as the primary active centres in the double-perovskite. The DFT-based electronic structure, computed in terms of DOS and PDOS, reveals that Y/Fe substitution enhances the metal–oxygen covalency due to the shifting of electronic states towards the Fermi level, which underpins the improved bifunctional activity of the LYNF. The electrochemical measurements demonstrate a significantly high discharge capacity of 10477 mAhg-1catalyst at a current density of 50 mAg⁻¹ within the potential window of 1.0 – 2.0 V vs. Zn2+/Zn. This work provides insight into the development of the next generation reversible zinc-air batteries, via comprehending the underlying mechanism during the battery operation, and opens up new opportunities to explore the perovskites for metal-air battery applications.
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Electrochimica Acta Volume 559, 20 May 2026, 148472, https://doi.org/10.1016/j.electacta.2026.148472