Abstract
The Li-rich Mn-based oxide Li1.2Mn0.54Ni0.13Co0.13O2 has been extensively studied as a cathode material of the battery module for new optoelectronic devices. To improve and enhance the electrochemical performance, sodium doping is one of the effective approaches. According to the density functional theory of first-principles, the band gap, partial density of states, lithiation formation energy, electron density difference, and potential energy of electrons for Li1.2−xNaxMn0.54Ni0.13Co0.13O2 were simulated with Materials Studio, Nanodcal, and Matlab. When the sodium doping amount x = 0.10 mol, simulations show that Li1.2−xNaxMn0.54Ni0.13Co0.13O2 has a better conductivity. The potential maps of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 obtained in Matlab demonstrate that the potential barrier is lower and the rate capability is enhanced after sodium doping. Results of analyses and calculations agree with the experimental result of Chaofan Yang’s group. This theoretical method could be a great avenue for the investigation of the battery application of new optoelectronic devices. Also, our findings could give some theoretical guidance for the subsequent electrochemical performance study on doping in the field of lithium-ion batteries.
Highlights
The commercial lithium-ion batteries (LIBs) have many advantages, such as their energy saving, high energy density, good cycle performance, less pollution, no memory characteristics, and rechargeable property [1]
With the rapid development of new optoelectronic devices in recent decades, LIBs have been widely applied as the stationary energy storage of the electro-optical conversion devices
Using the PW91 method with the PBE exchange–correlation functional and generalized gradients approximation (GGA), the electronic conductivity of Li1.2−xNaxMn0.54Ni0.13Co0.13O2 was implemented by CAmbridge Serial Total Energy Package (CASTEP) of Materials Studio 8.0, which is the quantum mechanical procedure
Summary
The commercial lithium-ion batteries (LIBs) have many advantages, such as their energy saving, high energy density, good cycle performance, less pollution, no memory characteristics, and rechargeable property [1]. With the rapid development of new optoelectronic devices in recent decades, LIBs have been widely applied as the stationary energy storage of the electro-optical conversion devices. The actual specific capacity of conventional cathode materials, such as LiCoO2, LiMnO2, spinel LiMn2O4, ternary lithium nickel cobalt aluminum oxide, and olivine LiFePO4, is less than 160 mAh/g, but that of the anode is much higher. Commercialized cathode materials are not adequate to match the next-generation power battery. To meet the needs of people, the low-cost cathode materials with higher energy density and discharge/charge rate capability are urgent to be explored
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