First-Principles Investigation on Electrochemical Performance of Na-Doped LiNi1/3Co1/3Mn1/3O2

The cathode material LiNi 1/3 Co Mn O 2 for lithium-ion battery has a better electrochemical property than LiCoO . In order to improve its performance, Na-doped is one of the effective modifications. this article, based on density functional theory first-principles, conductivity and potential energy are calculated with Materials Studio Nanodcal, respectively. calculation results band gap, partial states, formation intercalation Li + , electron difference, electrons show that new 1− x Na Ni when Na-doping amount = 0.05 mol. 3D 2D maps can be obtained from Nanodcal. demonstrate reduce well increase removal rate lithium-ion. theoretical match experimental results. Our method analysis provide some proposals performance study doping. This also applied optoelectronic devices.