Evaluation of Ti3C2 as electrode material for Li, Na, Mg, Al, K, Ca, and Zn -ion intercalation batteries: A DFT study

Layered structures attracts attention as the intercalation host structures. MAX-phases are a family of ternary layered carbides and nitrides, with general formula Mn+1AXn. By etching the A parameter out of MAX-phase layers, MXene uses as electrode material in different intercalation batteries. In the present work, we use noble approaches for density functional theory (DFT) calculations to evaluate Ti3C2 MXene as an intercalation electrode for Li-ion, Na-ion, Mg-ion, Al-ion, K-ion, Ca-ion, and Zn-ion batteries. The evaluated electrode materials are Ti3LiC2, Ti3NaC2, Ti3MgC2, Ti3AlC2, Ti3KC2, Ti3CaC2, and Ti3ZnC2, respectively. The structural, electrical, electrochemical, and bonding properties of the Ti3C2-MXene with and without the intercalating ion are studied. Two deintercalated structures are investigated, called 1st and 2nd deintercalated structures. Consequently, we conclude that Ti3C2 MXene is a superior electrode material for the intercalation batteries at least regarding to its structural (2nd deint. st.) and electrical properties. However, Ca, K, and Na -ion cells may have a problem for their 1st (de)intercalation cycle. This study helps future investigations for MXene electrode materials. Also, it provides an appropriate methodology to study analogous materials.