Abstract
Li-ion battery cathodes undergo significant structure transition under (dis)charging conditions, which in turn significantly affects its electrochemical performance. This complex phenomenon raises continuous interests in both science and industry for understanding the structure–activity dynamics under (de)lithiation conditions. Here we report the first theoretical attempt, by combining the machine-learning-based global optimization (SSW-NN method) and first-principles calculations, to elucidate the Li-dependent structure evolution and the Li diffusion barrier of LixCoO2 cathode under (de)lithiation conditions. The thermodynamic and kinetics of the LixCoO2 proposed in this work provides new insight for designing the next generation of high stability electrode materials in Li-ion batteries.
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