The Mechanism of Easier Desorption of Fe Atoms on the (1 0 0) Surface of LiFePO4 and FePO4

Chemical Physics（2023）

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摘要

•The desorption of Fe atoms from different surfaces of LiFePO4 and FePO4 is investigated.•The (100) surfaces of LiFePO4 and FePO4 are most favorable for the desorption of Fe atoms.•The application of strain promotes the desorption of Fe on the surface of LiFePO4 (100).

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关键词

LiFePO4,FePO4,Fe atom desorption,Electronic structure,First-principles calculations,Lithium ion battery

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