TY - JOUR
T1 - Designing 2D Janus Zr2CTX MXenes for anode materials in lithium-ion batteries
AU - Lin, Yu Ting
AU - Chien, Szu Chia
N1 - Publisher Copyright:
© 2024 Taiwan Institute of Chemical Engineers
PY - 2025/2
Y1 - 2025/2
N2 - 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.
AB - 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.
KW - 2D materials
KW - DFT
KW - Lithium-ion batteries
KW - M2CX2 MXenes
KW - Zr-based MXenes
UR - http://www.scopus.com/inward/record.url?scp=85210060469&partnerID=8YFLogxK
U2 - 10.1016/j.jtice.2024.105830
DO - 10.1016/j.jtice.2024.105830
M3 - 期刊論文
AN - SCOPUS:85210060469
SN - 1876-1070
VL - 167
JO - Journal of the Taiwan Institute of Chemical Engineers
JF - Journal of the Taiwan Institute of Chemical Engineers
M1 - 105830
ER -