Vibration Coupling Effects Mediated Interference in Phonon–Electron Energy Transfer

Abstract

This work elucidates the lattice dynamical origins of enhanced adsorbate–substrate interactions in oxygen-deficient Co₃O₄ via first-principles calculations. We reveal that oxygen vacancy formation induces a localized reconstruction of the phonon landscape, characterized by the emergence of high-frequency vibrational modes specifically on atoms neighboring the defect. Critically, these defect-induced modes exhibit strong spectral resonance with the vibrational centers of H₂O molecules, thereby governing the thermodynamic favorability of adsorption through a vibrational coupling mechanism. By establishing a direct correlation between local phonon redistribution and chemical reactivity, this study provides a theoretical basis for leveraging phonon engineering in the design of advanced electrode materials for energy storage applications.

Keywords

defect engineering / lattice vibration / phonon–electron energy transfer

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2026 The Author(s). Battery Energy published by Xijing University and John Wiley & Sons Australia, Ltd.