Phosphorene as a promising anchoring material for lithium–sulfur batteries: a computational study

• Published in: Journal of materials chemistry. A, Materials for energy and sustainability Vol. 4; no. 16; pp. 6124 - 6130
• Main Authors: Zhao, Jingxiang, Yang, Yongan, Katiyar, Ram S., Chen, Zhongfang
• Format: Journal Article
• Language: English
• Published: 01.01.2016
• Subjects: adsorption; Anchoring; batteries; cathodes; Computation; density functional theory; diffusivity; electrical conductivity; Lithium; Lithium sulfur batteries; Polysulfides; Renewable energy; Resistivity; sulfides; Trapping

Effectively trapping lithium polysulfide (Li 2 S x ) species on host materials is an effective method to suppress the polysulfide shuttle, thus enhancing the cycling stability of Li–S batteries. In this work, by means of density functional theory (DFT) computations, we explore the adsorption and dif...