Properties of S-Functionalized Nitrogen-Based MXene (Ti<sub>2</sub>NS<sub>2</sub>) as a Hosting Material for Lithium-Sulfur Batteries
Chenghao Yao,
Wei Li,
Kang Duan,
Chen Zhu,
Jinze Li,
Qingyin Ren,
Gang Bai
Affiliations
Chenghao Yao
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
Wei Li
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
Kang Duan
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
Chen Zhu
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
Jinze Li
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
Qingyin Ren
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
Gang Bai
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
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 Li2Sx 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.
