文献类型：期刊文献

英文题名：Metallic VS2 monolayer as an anchoring material for lithium-sulfur batteries

作者：Wang, Yusheng[1,3]; Ma, Zhuang[3]; Song, Nahong[2]; Zhang, Tianjie[1]; Zhang, Qiaoli[1]; Yang, Dapeng[1]; Wang, Fei[3]

第一作者：Wang, Yusheng

通讯作者：Wang, Yusheng

机构：[1] School of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou, Henan, 450046, China; [2] College of Computer and Information Engineering, Henan University of Economics and Law, Zhengzhou, Henan, 450000, China; [3] International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Microelectronics, Zhengzhou University, Zhengzhou, 450001, China

第一机构：School of Physics and Electronics, North China University of Water Resources and Electric Power, Zhengzhou, Henan, 450046, China

年份：2020

卷号：741

外文期刊名：Chemical Physics Letters

收录：EI(收录号：20200408080922);Scopus(收录号：2-s2.0-85078125253)

语种：英文

外文关键词：Monolayers - Lithium compounds - Binary alloys - Charge transfer - Calculations - Lithium alloys - Van der Waals forces - Lithium batteries

摘要：In the current study, we offer our first-principles calculations on monolayer VS2 as hosting material of cathode for Li-S battery. The results show that the Li2Sn molecules are captured by VS2 with an appropriate adsorption energy ranging from 1.13 eV to 4.44 eV, indicating that VS2 can trap LiPSs stably and effectively through van der Waals and charge transfer mechanisms, which could suppress the shuttle effect. The diffusion of Li atom on VS2 shows a small barrier energy of 0.25 eV. Therefore, VS2 might be a promising anchoring material for Li-S batteries. ? 2020 Elsevier B.V.