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\begin{document}

\title{First Principle Study of Doping Effects (Ti, Cu, and Zn) on
Electrochemical Performance of
Li\textsubscript{2}MnO\textsubscript{3}~Cathode Materials for
Lithium-ion Batterie}



\author[1]{Zahra Moradi}%
\author[1]{Amir Heydarinasab}%
\author[1]{Farshid Pajoum Shariati}%
\affil[1]{Azad University}%


\vspace{-1em}



  
  \date{May 17, 2024}


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\begin{abstract}
Li-rich layered Mn-based oxide (LMO) cathode materials, with the
formation of Li\textsubscript{2}MnO\textsubscript{3}, have attracted
much attention due to their potential in various applications with high
energy density. However, these cathode materials for Lithium-ion
batteries still suffer from drawbacks such as poor rate capability and
voltage decay, which makes further investigation vital and rational.
Here, the doping strategy is employed to investigate the effect of TM =
Ti, Cu, and Zn on Li2Mn0.5TM0.5O3 cathode materials for improving
electrochemical performances of Li2MnO3. 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. Doping Cu
notably increases the electrical conductivity of LMO by 77\%. Ti doping
exhibits the potential to increase the maximum voltage of LMO and
structural stability. Doping Zn and Cu elements can delay the oxygen
loss significantly, which leads to a higher life cycle and safety. In
addition, doping Zn is expected to have a higher Li-ion diffusion
coefficient due to its low energy barrier and partial charge of oxygen
atoms in its cathode structure. This first-principle study of doping
effects of TM = Ti, Cu, and Zn with~\selectlanguage{greek}\emph{α}\selectlanguage{english}~= 0.5 in
Li\textsubscript{2}Mn\textsubscript{0.5}TM\selectlanguage{greek}\textsubscript{α}\selectlanguage{english}O\textsubscript{3}~may
be a useful leading study for further investigation into the synthesis
of lithium-rich materials with enhanced electrochemical performance.%
\end{abstract}%



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