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

Author(s)
Muhammad, Imran
Ahmed, Shehzad
Yao, Zhen
Khan, Danish
Hussain, Tanveer
Wang, Yang-Gang
Publication Date
2024
Abstract
<p>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 Li<sub>2</sub>S 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 Li<sub>2</sub>S 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.</p>
Citation
Nanoscale, 16(262), p. 262-272
ISSN
2040-3372
2040-3364
Link
Publisher
Royal Society of Chemistry
Title
First-row transition metal carbide nanosheets as high-performance cathode materials for lithium–sulfur batteries
Type of document
Journal Article
Entity Type
Publication

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