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First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2
2021
Frontiers in Physics
The cathode material LiNi1/3Co1/3Mn1/3O2 for lithium-ion battery has a better electrochemical property than LiCoO2. In order to improve its electrochemical performance, Na-doped LiNi1/3Co1/3Mn1/3O2 is one of the effective modifications. In this article, based on the density functional theory of the first-principles, the conductivity and the potential energy of the Na-doped LiNi1/3Co1/3Mn1/3O2 are calculated with Materials Studio and Nanodcal, respectively. The calculation results of the band
doi:10.3389/fphy.2020.616066
fatcat:pqkcumdtyjhrpnv2jkvdrnplsa