A TiSe monolayer as a superior anode for applications of Li/Na/K-ion batteries

Mengke Wang; Shan Wang; Yunye Liang; Yiqun Xie; Xiang Ye; Shoutian Sun

doi:10.1039/d3cp02230g

A TiSe monolayer as a superior anode for applications of Li/Na/K-ion batteries

Phys Chem Chem Phys. 2023 Sep 20;25(36):24625-24635. doi: 10.1039/d3cp02230g.

Authors

Mengke Wang¹, Shan Wang², Yunye Liang¹, Yiqun Xie¹, Xiang Ye¹, Shoutian Sun¹

Affiliations

¹ Department of Physics, Shanghai Normal University, Shanghai 200234, P. R. China. yexiang@shnu.edu.cn.
² School of Physics and Electronic Science, East China Normal University, Shanghai 200062, P. R. China.

PMID: 37665598
DOI: 10.1039/d3cp02230g

Abstract

Using density functional theory (DFT), we investigated the energy-storage capabilities of a two-dimensional TiSe monolayer for applications of the anode material of Li/Na/K-ion batteries. The TiSe monolayer showed high thermodynamic stability at 800 K according to ab initio molecular dynamics (AIMD) simulation. The ion-diffusion barrier was estimated to be 0.29/0.36/0.33 eV for Li/Na/K, respectively, indicating the high-rate capacity of this material. The theoretical specific capacity was 422.63 mA h g^-1 for Li/Na/K, with an energy density of 1000.19, 802.30, and 802.41 mW h g^-1, respectively. Fully charged TiSe was mechanically stable according to the calculated elastic constants. Our results show that the TiSe monolayer could be used as an excellent anode material for Li/Na/K-ion batteries.