Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.



Heterostructures of doped graphene and MoX2 (X = S and Se) as promising anchoring materials for lithium-sulfur batteries: a first-principles study

Abstract

Lithium-sulfur (Li-S) batteries have attracted considerable attention due to their high theoretical energy density. However, the detrimental shuttle effect is a main obstacle to greatly hamper the widely commercial applications of Li-S batteries. Introducing suitable anchoring materials to immobilize soluble Li2Sn species is an effective strategy to alleviate this challenge. Herein, by means of comprehensive density functional theory (DFT) computations, we theoretically designed a class of heterostructure as anchoring materials for Li-S batteries, which is composed by the stacking between transition metal dichalcogenide (MoX2, X= S and Se) monolayer and B- or N-doped graphene. We found that these heterostructures show outstanding anchoring performance for soluble Li2Sn species due to the remarkable binding strength with a suitable range of binding energies from 1.20 to 2.05 eV induced by charge transfer, thus effectively anchoring the soluble Li2Sn species to avoid their dissolution into electrolytes and save their structural intactness. In addition, the diffusion of Li atoms on the surface of these heterostructures exhibits a low energy barrier, facilitating to assist the electrochemical process. Thus, these proposed heterostructures are a novel class of promising anchoring material for Li–S batteries.

Back to tab navigation

Supplementary files

Publication details

The article was received on 22 Apr 2019, accepted on 14 May 2019 and first published on 14 May 2019


Article type: Paper
DOI: 10.1039/C9NJ02065A
New J. Chem., 2019, Accepted Manuscript

  •   Request permissions

    Heterostructures of doped graphene and MoX2 (X = S and Se) as promising anchoring materials for lithium-sulfur batteries: a first-principles study

    T. Zhang, H. Wang and J. Zhao, New J. Chem., 2019, Accepted Manuscript , DOI: 10.1039/C9NJ02065A

Search articles by author

Spotlight

Advertisements