Properties of S-Functionalized Nitrogen-Based MXene (Ti2NS2) as a Hosting Material for Lithium-Sulfur Batteries

Chenghao Yao; Wei Li; Kang Duan; Chen Zhu; Jinze Li; Qingyin Ren; Gang Bai

doi:10.3390/nano11102478

Properties of S-Functionalized Nitrogen-Based MXene (Ti₂NS₂) as a Hosting Material for Lithium-Sulfur Batteries

Nanomaterials (Basel). 2021 Sep 23;11(10):2478. doi: 10.3390/nano11102478.

Authors

Chenghao Yao^{1

2}, Wei Li^{1

2

3

4}, Kang Duan^{1

2}, Chen Zhu^{1

2}, Jinze Li^{1

2}, Qingyin Ren^{1

2}, Gang Bai^{1

2}

Affiliations

¹ College of Electronic and Optical Engineering and College of Microelectronics, Jiangsu Optical Communication Engineering Technology Research Center, Nanjing University of Posts and Telecommunications, Nanjing 210023, China.
² Jiangsu Province Engineering Research Center for Fabrication and Application of Special Optical Fiber Materials and Devices, Nanjing 210093, China.
³ State Key Laboratory of Luminescent Materials and Devices, South China University of Technology, Guangzhou 510641, China.
⁴ State Key Laboratory of Bioelectronics, Southeast University, Nanjing 210096, China.

Abstract

Lithium-sulfur (Li-S) batteries have received extensive attention due to their high theoretical specific capacity and theoretical energy density. However, their commercialization is hindered by the shuttle effect caused by the dissolution of lithium polysulfide. To solve this problem, a method is proposed to improve the performance of Li-S batteries using Ti₂N(Ti₂NS₂) with S-functional groups as the sulfur cathode host material. The calculation results show that due to the mutual attraction between Li and S atoms, Ti₂NS₂ has the moderate adsorption energies for Li₂S_x species, which is more advantageous than Ti₂NO₂ and can effectively inhibit the shuttle effect. Therefore, Ti₂NS₂ is a potential cathode host material, which is helpful to improve the performance of Li-S batteries. This work provides a reference for the design of high-performance sulfur cathode materials.

Keywords: Li-S batteries; S-functionalized Ti2N; first-principles study.