C3B monolayer as an anchoring material for lithium-sulfur batteries. (April 2018)

• Record Type: Journal Article
• Authors: Qie, Yu; Liu, Junyi; Wang, Shuo; Gong, Sheng; Sun, Qiang
• Is Part Of: Carbon. Volume 129(2018)
• Page Start: 38
• Page End: 44
• Publication Date: 2018-04
• Subjects: Carbon -- Periodicals; Carbone -- Périodiques; Koolstof; Toepassingen; Electronic journals; 546.681
• DOI: 10.1016/j.carbon.2017.11.068
• Languages: English
• ISSNs: 0008-6223

Abstract

Abstract: The shuttle effect caused by polysufides dissolution and diffusion in electrolyte solutions severely hinders the practical application of LiS batteries. To overcome this problem for achieving long cycle life and high rate performance, anchoring materials are highly desirable. In this work, for the first time, we explore the anchoring behaviors of polysulfides on C3 B and C3 N monolayers with reference to pristine graphene by using density functional theory computations. The complicated anchoring mechanisms are further explored by analyzing the competition between van der Waals, electrostatic, and chemical interactions. Our results suggest that C3 B monolayer shows the best anchoring performance for lithium polysulfides due to the strong chemical interaction induced by charge transfer while C3 N monolayer has relative weak anchoring effect due to the electrostatic interaction. Based on the enhanced conductivity, strong anchoring ability, and improved rate capability, C3 B monolayer shows the promise as an anchoring material for lithium-sulfur batteries. Graphical abstract: Image 1