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

Ekaterina V Sukhanova; Liudmila A Bereznikova; Anton M Manakhov; Hassan S Al Qahtani; Zakhar I Popov

doi:10.3390/membranes12111156

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

Membranes (Basel). 2022 Nov 16;12(11):1156. doi: 10.3390/membranes12111156.

Authors

Ekaterina V Sukhanova¹, Liudmila A Bereznikova¹, Anton M Manakhov², Hassan S Al Qahtani³, Zakhar I Popov^{1

4}

Affiliations

¹ Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics RAS, 119334 Moscow, Russia.
² Aramco Innovations LLC, Aramco Research Center, 119234 Moscow, Russia.
³ EXPEC Advanced Research Centre, Saudi Aramco, Dhahran 31311, Saudi Arabia.
⁴ Academic Department of Innovational Materials and Technologies Chemistry, Plekhanov Russian University of Economics, 117997 Moscow, Russia.

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.

Keywords: DFT; LIB; MoS2 membrane; SIB; TMD; VASP.

Grants and funding

This research received no external funding.