Designing 2D Janus Zr2CTX MXenes for anode materials in lithium-ion batteries

Yu Ting Lin, Szu Chia Chien

Research output: Contribution to journalArticlepeer-review

Abstract

Background: Recently, 2D MXenes have shown great potential for use as electrode materials in lithium-ion batteries because of their unique layered structures and superior mechanical properties. Methods: Density functional theory (DFT) was utilized to explore the potential applications of 2D Janus Zr-based MXenes with various surface atoms, including O, S, Se, and Te, as anode materials in lithium-ion batteries. Significant Findings: The results showed that [Formula presented] possesses excellent capacity and mechanical properties except for its non-metallic nature, limiting its application as the anode material. By selectively substituting O on one side of the [Formula presented] surface by Se and Te, resulting in [Formula presented] and [Formula presented], respectively, the materials exhibit metallic characteristics. Both [Formula presented] and [Formula presented] were found to have high capacities (with values of 370.41 and 317.12 mA h g−1, respectively) and be capable of adsorbing multiple Li layers on both sides. In addition, lower diffusion barriers were found on Se and Te sides compared with the O side. This study demonstrated that the creation of Janus structures enhances the electronic properties of Zr-based MXenes while maintaining their superior mechanical properties, rendering the materials more suitable for use as electrodes in lithium-ion batteries.

Original languageEnglish
Article number105830
JournalJournal of the Taiwan Institute of Chemical Engineers
Volume167
DOIs
StatePublished - Feb 2025

Keywords

  • 2D materials
  • DFT
  • Lithium-ion batteries
  • M2CX2 MXenes
  • Zr-based MXenes

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