Performance investigation of Ti x Nx-1O2MXene (x= 2, 3, 4) as anode materials for Na-ion batteries by first-principles calculation

Wenshu Zhang; Jianping Qu; Xudong Wang; Hao Huang; Man Yao

doi:10.1088/1361-6528/ac8f99

Performance investigation of Ti _x N_x-1O₂MXene (x= 2, 3, 4) as anode materials for Na-ion batteries by first-principles calculation

Nanotechnology. 2022 Sep 21;33(49). doi: 10.1088/1361-6528/ac8f99.

Authors

Wenshu Zhang^{1

2}, Jianping Qu^{1

2}, Xudong Wang^{1

2}, Hao Huang¹, Man Yao^{1

2}

Affiliations

¹ School of Materials Science and Engineering, Dalian University of Technology, Dalian, 116024, People's Republic of China.
² Key Laboratory of Solidification Control and Digital Preparation Technology (Liaoning Province), Dalian University of Technology, Dalian, 116024, People's Republic of China.

PMID: 36067729
DOI: 10.1088/1361-6528/ac8f99

Abstract

The number of MXene layers plays a crucial role in their performance when they are used as anode materials for sodium-ion batteries. Herein, Ti-based nitride MXenes with different layers, Ti_xN_x-1O₂MXene (x= 2, 3, 4) structures, were constructed to calculate the structural stability of their precursor, electronic properties after etching, and sodium storage behavior compared with the common Ti₂CO₂and Ti₃C₂O₂MXene. First-principles calculations indicate that nitride MXenes possess a better rate capability than carbide MXenes of the same thickness. Moreover, the barrier for Na diffusion on the Ti₂NO₂MXene surface (0.114 eV) is lowest. Meanwhile, comparing the properties of three nitride MXenes with different thicknesses, Ti₂NO₂MXene performs relatively well with a high theoretical capacity with 756 mAh g^-1and a lower open circuit voltage of 1.1 V. In conclusion, the performance improvement of nitride MXene is not linear with thickness, because that of Ti₃N₂O₂MXene is relatively weaker. This work lays the foundation for the feasibility of Ti₃N₂T_xexperimental preparation and provides corresponding evidence on the choice of MXene thickness. More attention should be paid to the etching method for Ti₂NT_xMXene.

Keywords: density functional theory; different thickness; nitride MXene; sodium-ion battery.