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

Muhammad, Imran1,2; Ahmed, Shehzad3; Yao, Zhen1,2; Khan, Danish4; Hussain, Tanveer5; Wang, Yang-Gang1,2

2023-11-01

10.1039/d3nr04761j

NANOSCALE   影响因子和分区

2040-3364

2040-3372

["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 TMC-based 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.","First-row two-dimensional transition metal carbides present colossal performance improvements for anchoring lithium-polysulfides, stimulating the active design of sulfur cathodes for practical Li-S batteries."]

SCI ; EI

英语

第一 ; 通讯

National Key Research and Development Program of China[2022YFA1503102] ; National Key R&D Program of China[22022504] ; NSFC["JCYJ20220818100410023","KCXST20221021111207017"] ; China Science Technology and Innovation Commission of Shenzhen Municipality[2019QN01L353] ; Guangdong "Pearl River" Talent Plan[2020B121201002]

Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics

Chemistry, Multidisciplinary ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied

WOS:001114489800001

ROYAL SOC CHEMISTRY

20235115228459

Carbides ; Cathodes ; Charge transfer ; Electrolytes ; Lithium compounds ; Lithium-ion batteries ; Molecular dynamics ; Nanosheets ; Polysulfides ; Reaction kinetics ; Transition metals

Metallurgy and Metallography:531 ; Electric Batteries and Fuel Cells:702 ; Secondary Batteries:702.1.2 ; Nanotechnology:761 ; Physical Chemistry:801.4 ; Chemical Reactions:802.2 ; Chemical Agents and Basic Industrial Chemicals:803 ; Chemical Products Generally:804 ; Inorganic Compounds:804.2 ; Ceramics:812.1 ; Organic Polymers:815.1.1 ; Synthetic Rubber:818.2.1 ; Solid State Physics:933

Web of Science

1.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Guangdong, Peoples R China
2.Southern Univ Sci & Technol, Guangdong Prov Key Lab Catalyt Chem, Shenzhen 518055, Guangdong, Peoples R China
3.Shenzhen Univ, Coll Phys & Optoelect Engn, Shenzhen 518060, Guangdong, Peoples R China
4.Shenzhen Technol Univ, Coll New Mat & New Energies, Shenzhen 518118, Guangdong, Peoples R China
5.Univ New England, Sch Sci & Technol, Armidale, NSW 2351, Australia

Muhammad, Imran,Ahmed, Shehzad,Yao, Zhen,et al. First-row transition metal carbide nanosheets as high-performance cathode materials for lithium-sulfur batteries[J]. NANOSCALE,2023,16:262-272.

Muhammad, Imran,Ahmed, Shehzad,Yao, Zhen,Khan, Danish,Hussain, Tanveer,&Wang, Yang-Gang.(2023).First-row transition metal carbide nanosheets as high-performance cathode materials for lithium-sulfur batteries.NANOSCALE,16,262-272.

Muhammad, Imran,et al."First-row transition metal carbide nanosheets as high-performance cathode materials for lithium-sulfur batteries".NANOSCALE 16(2023):262-272.