First-row transition metal carbide nanosheets as high-performance cathode materials for lithium–sulfur batteries

Title
First-row transition metal carbide nanosheets as high-performance cathode materials for lithium–sulfur batteries
Publication Date
2024
Author(s)
Muhammad, Imran
Ahmed, Shehzad
Yao, Zhen
Khan, Danish
Hussain, Tanveer
( author )
OrcID: https://orcid.org/0000-0003-1973-4584
Email: thussai3@une.edu.au
UNE Id une-id:thussai3
Wang, Yang-Gang
Type of document
Journal Article
Language
en
Entity Type
Publication
Publisher
Royal Society of Chemistry
Place of publication
United Kingdom
DOI
10.1039/D3NR04761J
UNE publication id
une:1959.11/58789
Abstract

Despite the prodigious potential of lithium–sulfur (Li–S) batteries as future rechargeable electrochemical systems, their commercial implementation is hindered by several vital issues, including the shuttle effect and sluggish migration of lithium-polysulfides leading to rapid capacity fading. Here, we systematically investigate the potential of first-row two-dimensional transition metal carbides (TMCs) as sulfur cathodes for Li–S batteries. The adsorption strength of lithium-polysulfides on TMCs is induced by the amount of charge transfer from the former to the latter and the proposed periodic relationship between sulfur in Li2S and 3d-transition metals. Our findings show that the VC nanosheet possesses immense anchoring potential and exhibits a comparatively low migration energy barrier for lithium-ion and Li2S molecules. Additionally, we report ab initio molecular dynamics simulations for lithiated polysulfide species anchored on a TMCbased model with a liquid-electrolyte medium. The microscopic reaction mechanism, revealed by the evolution of the reaction voltage during lithiation, demonstrates that the dissolution of high-order lithium-polysulfides in the electrolytes can be prevented due to their robust interaction with TMC-based cathode materials. These appealing features suggest that TMCs present colossal performance improvements for anchoring lithium-polysulfides, stimulating the active design of sulfur cathodes for practical Li–S batteries.

Link
Citation
Nanoscale, 16(262), p. 262-272
ISSN
2040-3372
2040-3364
Start page
262
End page
272

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