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- W3025619881 abstract "Using first-principle calculations we rationalize the effectiveness of surface coatings and dopants for oxygen retention at the surface of high-voltage cathodes. We explore amorphous coatings by implementing a liquid-quench process, in which heating, equilibration, and quenching are done through series of AIMD simulations. Using a density-based spatial clustering to differentiate the vibrational and translational motions for Li and O trajectories, we analyze the correlation between local environment and diffusion. To evaluate each dopant's ability to suppress the surface oxygen loss, we calculate the relative oxygen release energy during delithiation with respect to the pristine cathode phase. Insights based on the atomic structure, and stability against high-voltage delithiation is considered and recommendations towards improved systems are made." @default.
- W3025619881 created "2020-05-21" @default.
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- W3025619881 date "2020-05-01" @default.
- W3025619881 modified "2023-09-27" @default.
- W3025619881 title "Oxygen-Retentive Coatings for High-Voltage Cathodes" @default.
- W3025619881 doi "https://doi.org/10.1149/ma2020-01191167mtgabs" @default.
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