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

Peng Xiao; Na Jin; Zifeng Lin

doi:10.1080/21663831.2021.1984997

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

Original Report | 更新时间：2026-08-19

- Double transition metal-containing M2TiAlC2o-MAX phases as Li-ion batteries anodes: a theoretical screening
- Double transition metal-containing M2TiAlC2o-MAX phases as Li-ion batteries anodes: a theoretical screening
- 材料研究快报（英文） 2021年9卷第12期页码：516-522
- 作者机构：
  
  College of Materials Science and Engineering Sichuan University
- 作者简介：
- 基金信息：
- DOI：10.1080/21663831.2021.1984997
  中图分类号：
- 网络首发：2021-10-14，
  
  纸质出版：2021
- 稿件说明：
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Peng Xiao, Na Jin, Zifeng Lin. Double transition metal-containing M2TiAlC2o-MAX phases as Li-ion batteries anodes: a theoretical screening[J]. 材料研究快报（英文）, 2021,9(12):516-522.

Peng Xiao, Na Jin, Zifeng Lin. Double transition metal-containing M2TiAlC2o-MAX phases as Li-ion batteries anodes: a theoretical screening[J]. Materials Research Letters, 2021, 9(12): 516-522.
Peng Xiao, Na Jin, Zifeng Lin. Double transition metal-containing M2TiAlC2o-MAX phases as Li-ion batteries anodes: a theoretical screening[J]. 材料研究快报（英文）, 2021,9(12):516-522. DOI： 10.1080/21663831.2021.1984997.

Peng Xiao, Na Jin, Zifeng Lin. Double transition metal-containing M2TiAlC2o-MAX phases as Li-ion batteries anodes: a theoretical screening[J]. Materials Research Letters, 2021, 9(12): 516-522. DOI： 10.1080/21663831.2021.1984997.

摘要

Here

thermodynamic stability and lithium storage properties of double transition metal M

TiAlC

-MAX phases (M = Cr

La) are theoretically investigated by density functional theory (DFT) calculation. M

TiAlC

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 Sc

TiAlC

. The low Li-ion diffusion barriers (0.57–0.64 eV) for M

TiAlC

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.

Abstract

Here

thermodynamic stability and lithium storage properties of double transition metal M

TiAlC

-MAX phases (M = Cr

La) are theoretically investigated by density functional theory (DFT) calculation. M

TiAlC

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 Sc

TiAlC

. The low Li-ion diffusion barriers (0.57–0.64 eV) for M

TiAlC

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