Double transition metal-containing M₂TiAlC₂o-MAX phases as Li-ion batteries anodes: a theoretical screening

Abstract

Here, thermodynamic stability and lithium storage properties of double transition metal M₂TiAlC₂ o-MAX phases (M = Cr, V, Mo, Nb, Ta, Hf, Zr, Sc, Y, La) are theoretically investigated by density functional theory (DFT) calculation. M₂TiAlC₂ with a larger M atomic radius shows larger interlayer space that may benefit the Li-ion intercalation. A promising theoretical capacity of 276.87 mAh g^-1 is predicted for Sc₂TiAlC₂. The low Li-ion diffusion barriers (0.57–0.64 eV) for M₂TiAlC₂ indicate the possibility to achieve fast Li-ion diffusion that is crucial for designing high-power batteries. This work provides opportunities to explore MAX phases as promising Li-ion storage materials.

GRAPHICAL ABSTRACT

IMPACT STATEMENT

This work investigates the thermostability and lithium storage properties of double transition metal o-MAX phases by DFT calculation and provides a guideline for exploring MAX phases for lithium storage applications.

KEYWORDS:

• DFT calculation
• o-MAX phases
• Li-ion battery
• Li-ion diffusion

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This study was supported by the National Natural Science Foundation of China [grant number 51902215] and Sichuan Science and Technology Program [Project No. 2021YFGZ0092].