TiS2-graphene heterostructures enabling polysulfide anchoring and fast electrocatalyst for lithium-sulfur batteries: A first-principles calculation

doi:10.1088/1674-1056/ac3227

中国物理B ›› 2022, Vol. 31 ›› Issue (4): 47101-047101.doi: 10.1088/1674-1056/ac3227

TiS₂-graphene heterostructures enabling polysulfide anchoring and fast electrocatalyst for lithium-sulfur batteries: A first-principles calculation

Wenyang Zhao(赵文阳), Li-Chun Xu(徐利春)^†, Yuhong Guo(郭宇宏), Zhi Yang(杨致), Ruiping Liu(刘瑞萍), and Xiuyan Li(李秀燕)

College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China

收稿日期:2021-07-31 修回日期:2021-09-17 接受日期:2021-10-22 出版日期:2022-03-16 发布日期:2022-03-10
通讯作者: Li-Chun Xu E-mail:xulichun@tyut.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 62104168, 11604235, and U1510132), the Beijing Institute of Technology Research Fund Program for Young Scholars, the Natural Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi, China (Grant No. 2019L0309), the Natural Science Foundation of Shanxi Province, China (Grant Nos. 201901D111125 and 20210302123201), and the Shanxi Scholarship Council of China.

TiS₂-graphene heterostructures enabling polysulfide anchoring and fast electrocatalyst for lithium-sulfur batteries: A first-principles calculation

Wenyang Zhao(赵文阳), Li-Chun Xu(徐利春)^†, Yuhong Guo(郭宇宏), Zhi Yang(杨致), Ruiping Liu(刘瑞萍), and Xiuyan Li(李秀燕)

College of Physics and Optoelectronics, Taiyuan University of Technology, Taiyuan 030024, China

Received:2021-07-31 Revised:2021-09-17 Accepted:2021-10-22 Online:2022-03-16 Published:2022-03-10
Contact: Li-Chun Xu E-mail:xulichun@tyut.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 62104168, 11604235, and U1510132), the Beijing Institute of Technology Research Fund Program for Young Scholars, the Natural Scientific and Technological Innovation Programs of Higher Education Institutions in Shanxi, China (Grant No. 2019L0309), the Natural Science Foundation of Shanxi Province, China (Grant Nos. 201901D111125 and 20210302123201), and the Shanxi Scholarship Council of China.

摘要/Abstract

摘要： Lithium-sulfur batteries have attracted attention because of their high energy density. However, the "shuttle effect" caused by the dissolving of polysulfide in the electrolyte has greatly hindered the widespread commercial use of lithium-sulfur batteries. In this paper, a novel two-dimensional TiS₂/graphene heterostructure is theoretically designed as the anchoring material for lithium-sulfur batteries to suppress the shuttle effect. This heterostructure formed by the stacking of graphene and TiS₂ monolayer is the van der Waals type, which retains the intrinsic metallic electronic structure of graphene and TiS₂ monolayer. Graphene improves the electronic conductivity of the sulfur cathode, and the transferred electrons from graphene enhance the polarity of the TiS₂ monolayer. Simulations of the polysulfide adsorption show that the TiS₂/graphene heterostructure can maintain good metallic properties and the appropriate adsorption energies of 0.98-3.72 eV, which can effectively anchor polysulfides. Charge transfer analysis suggests that further enhancement of polarity is beneficial to reduce the high proportion of van der Waals (vdW) force in the adsorption energy, thereby further enhancing the anchoring ability. Low Li₂S decomposition barrier and Li-ion migration barrier imply that the heterostructure has the ability to catalyze fast electrochemical kinetic processes. Therefore, TiS₂/graphene heterostructure could be an important candidate for ideal anchoring materials of lithium-sulfur batteries.

关键词: lithium-sulfur batteries, TiS₂/graphene heterostructure, anchoring material, shuttle effect

Abstract: Lithium-sulfur batteries have attracted attention because of their high energy density. However, the "shuttle effect" caused by the dissolving of polysulfide in the electrolyte has greatly hindered the widespread commercial use of lithium-sulfur batteries. In this paper, a novel two-dimensional TiS₂/graphene heterostructure is theoretically designed as the anchoring material for lithium-sulfur batteries to suppress the shuttle effect. This heterostructure formed by the stacking of graphene and TiS₂ monolayer is the van der Waals type, which retains the intrinsic metallic electronic structure of graphene and TiS₂ monolayer. Graphene improves the electronic conductivity of the sulfur cathode, and the transferred electrons from graphene enhance the polarity of the TiS₂ monolayer. Simulations of the polysulfide adsorption show that the TiS₂/graphene heterostructure can maintain good metallic properties and the appropriate adsorption energies of 0.98-3.72 eV, which can effectively anchor polysulfides. Charge transfer analysis suggests that further enhancement of polarity is beneficial to reduce the high proportion of van der Waals (vdW) force in the adsorption energy, thereby further enhancing the anchoring ability. Low Li₂S decomposition barrier and Li-ion migration barrier imply that the heterostructure has the ability to catalyze fast electrochemical kinetic processes. Therefore, TiS₂/graphene heterostructure could be an important candidate for ideal anchoring materials of lithium-sulfur batteries.

Key words: lithium-sulfur batteries, TiS₂/graphene heterostructure, anchoring material, shuttle effect

中图分类号: (Methods of electronic structure calculations)

71.15.-m

71.20.-b (Electron density of states and band structure of crystalline solids) 71.15.Mb (Density functional theory, local density approximation, gradient and other corrections) 31.15.A- (Ab initio calculations)

Wenyang Zhao(赵文阳), Li-Chun Xu(徐利春), Yuhong Guo(郭宇宏), Zhi Yang(杨致), Ruiping Liu(刘瑞萍), and Xiuyan Li(李秀燕). TiS₂-graphene heterostructures enabling polysulfide anchoring and fast electrocatalyst for lithium-sulfur batteries: A first-principles calculation[J]. 中国物理B, 2022, 31(4): 47101-047101.

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TiS₂-graphene heterostructures enabling polysulfide anchoring and fast electrocatalyst for lithium-sulfur batteries: A first-principles calculation

TiS₂-graphene heterostructures enabling polysulfide anchoring and fast electrocatalyst for lithium-sulfur batteries: A first-principles calculation

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