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A Novel Membrane-like 2D A'-MoS₂ as Anode for Lithium- and Sodium-Ion Batteries.

ABSTRACT: Currently, new nanomaterials for high-capacity lithium-ion batteries (LIBs) and sodium- ion batteries (SIBs) are urgently needed. Materials combining porous structure (such as representatives of metal-organic frameworks) and the ability to operate both with lithium and sodium (such as transition-metal dichalcogenides) are of particular interest. Our work reports the computational modelling of a new A'-MoS₂ structure and its application in LIBs and SIBs. The A'-MoS₂ monolayer was dynamically stable and exhibited semiconducting properties with an indirect band gap of 0.74 eV. A large surface area, together with the presence of pores resulted in a high capacity of the A'-MoS₂ equal to ~391 mAg^-1 at maximum filling for both Li and Na atoms. High adsorption energies and small values of diffusion barriers indicate that the A'-MoS₂ is promising in the application of anode material in LIBs and SIBs.

SUBMITTER: Sukhanova EV

PROVIDER: S-EPMC9693981 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature

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A Novel Membrane-like 2D A'-MoS2 as Anode for Lithium- and Sodium-Ion Batteries.

Sukhanova Ekaterina V EV Bereznikova Liudmila A LA Manakhov Anton M AM Al Qahtani Hassan S HS Popov Zakhar I ZI

Membranes 20221116 11

Currently, new nanomaterials for high-capacity lithium-ion batteries (LIBs) and sodium- ion batteries (SIBs) are urgently needed. Materials combining porous structure (such as representatives of metal-organic frameworks) and the ability to operate both with lithium and sodium (such as transition-metal dichalcogenides) are of particular interest. Our work reports the computational modelling of a new A'-MoS2 structure and its application in LIBs and SIBs. The A'-MoS2 monolaye ...[more]

PMID: 36422147

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