题目：

Potential Applications of Heterostructures of TMDs with MXenes in Sodium-Ion and Na-O₂ Batteries

作者：

Chao Tang ¹, Yuxiang Min ¹, Chongyang Chen ¹, Weiwei Xu ¹, Lai Xu ^1,*

单位：

¹Institute of Functional Nano & Soft Materials (FUNSOM), Collaborative Innovation Center of Suzhou Nanoscience and Technology, Soochow University, 199 Ren-AiRoad, Suzhou 215123, China.

摘要：

Na-ion batteries are viewed as the alternative to Li-ion batteries for similar electrochemical properties, while they always suffer from a low capacity. Na–O₂ batteries are important due to their high energy density; however, they are usually limited by high overpotential. In this manuscript, 16 different heterostructures of TMDs with MXenes (bare and O-terminated case) are constructed and their potential in the application of sodium-ion batteries (SIBs) and Na–O₂ batteries is explored. Among these structures, it is proved that only the heterostructures of VS₂ with O-terminated MXenes could load five layers of Na⁺ ions, while  the others will have a distortion when Na⁺ ions intercalate or diffuse in the interlayer or the second adsorption layer. The ultrasmall diffusion barrier of Na⁺ ion denotes that these structures have a fast charge/discharge speed, and the ultrasmall open circuit voltages (OCVs) of 0.18 and 0.21 V prove that they are promising candidates for SIBs. The ultralow overpotential 0.55 V/0.20 V for the η_ORR/η_OER means that the O facet of the VS₂/Ti₂CO₂ heterostructure also has a great potential in the application of Na–O₂ batteries. These simulations prove that the heterostructures constructed by TMDs with MXenes have great potential in SIBs and Na–O₂ batteries and are important for future battery design.

影响因子：

12.080

分区情况：

一区

链接：

https://pubs.acs.org/doi/pdf/10.1021/acs.nanolett.9b02115?rand=tug2ekla

责任编辑：朱文昌