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

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...

Full description

Saved in:
Bibliographic Details
Published inJournal 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
LanguageEnglish
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
Online AccessGet full text

Cover

More Information
Summary: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 diffusion of various Li 2 S x clusters on a phosphorene monolayer. Our results reveal that all the Li 2 S x species can moderately bind with phosphorene, exhibit ultrahigh diffusivity along the zigzag direction, and enhance the electrical conductivity of phosphorene. Given these exceptional properties, it is expected that phosphorene can be utilized as a promising anchoring material for high-efficiency Li–S battery cathodes.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:2050-7488
2050-7496
2050-7496
DOI:10.1039/C6TA00871B