Exploring the Molecular-Scale Structures at Solid/Liquid Interfaces of Li-Ion Battery Materials: A Force Spectroscopy Analysis with Sparse Modeling.
basic_science · Level V
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- Record sourced from PubMed, PMID 38743662.
- Also identified by DOI 10.1021/acs.nanolett.4c00847.
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Abstract
In this study, we clarify the liquid structure formed at the interface between LiCoO<sub>2</sub> (LCO), the cathode material of Li-ion batteries, and propylene carbonate (PC), which is used as a solvent in the electrolyte, on a molecular scale. We apply sparse modeling-based modal analysis to force spectroscopy data measured by frequency modulation atomic force microscopy (FM-AFM) and show that each component in the FM-AFM force curve, such as oscillatory solvation force, background, and noise, can be automatically decomposed. Moreover, by combining detailed force curve analysis with solid/liquid interface simulations based on first-principles calculation, we have identified that there are distinct damped vibrational modes in the force curves at the LCO/PC interface with a period of about 0.57 nm and those with shorter periods, which likely correspond to the solvation forces associated with bulk-state PC molecules and those with PC molecules in "lying down" orientations.