First Principle Study of Doping Effects (Ti, Cu, and Zn) on
Electrochemical Performance of Li2MnO3
for Lithium-ion Batteries
Abstract
Li-rich layered Mn-based oxides (LMOs) have attracted much attention due
to their potential in various applications as cathode materials with
high energy density. However, these cathode materials still suffer from
drawbacks such as poor rate capability and voltage decay which makes
further investigation vital and rational. Herein, the doping strategy is
employed to investigate the effect of TM = Ti, Cu, and Zn on
Li2Mn0.5TM0.5O3
for improving electrochemical performances of
Li2MnO3. The electrochemical properties
such as voltage, electrical conductivity, safety, structural stability,
and kinetics and mechanism of Li-ion diffusion are evaluated and
compared. All doped cathodes decrease the voltage reduction and improve
the electrical conductivity coefficient in comparison with LMO. Ti
dopants exhibit the potential to increase the maximum voltage of LMO and
structural stability. Doping Zn and Cu elements can delay the oxygen
loss which leads to a higher life cycle and safety. Also, the
substitution of Zn dopants decreases the energy barrier against Li-ion
diffusion and consequently, the lower Li-ion diffusion coefficient is
expected. Using Ti, Cu, and Zn with α = 0.5 in
Li2Mn0.5TMαO3
may furthermore open a door for the synthesis of lithium-rich materials
with enhanced performance.