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.

A mini review on two dimensional (2D) materials for energy storage applications

“…The ion named Ligand, which is attached to molybdenum through a coordinate bond is responsible for the metastable structure and metallic conductivity of 1T MoS2 in which three d orbitals which are degenerated are settled by two electrons. An early theoretical study showed that monolayer MoS2 can have a higher Na adsorption when compared to bulk MoS2 [39]. It is perfect as an anode electrode in Na-ion batteries, with a theoretical capacity of 335 mAhg -1 .…”

Electronic Properties of Twisted hBN/NbSe2 Hetero-structure and Its Application as an Electrode in Lithium-Ion Battery: First-Principle Study

“…15 Although MoS 2 monolayers can be utilized as an electrode, especially when heterostructures are made from it, the absence of good intrinsic conductivity restricts its electrochemical performance. MoS 2 monolayers have a large band gap of 1.7 eV 16 and are semiconducting in nature. 17 The layered hexagonal boron nitride (hBN), 18 which is isostructural to graphite, possesses characteristics that are similar to those of graphite.…”

“…Although MoS 2 monolayers can be utilized as an electrode, especially when heterostructures are made from it, the absence of good intrinsic conductivity restricts its electrochemical performance. MoS 2 monolayers have a large band gap of 1.7 eV and are semiconducting in nature …”

Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting

“…In this stoichiometry, multiple phases have been experimentally observed—the hexagonal H phase and the tetragonal T and T’ (or Td) phases, which exhibited completely different electronic properties: in the case of MoS 2 , the H phase is a semiconductor, while the T phases are metals. Furthermore, several metastable TMD phases have been theoretically proposed, among which are the square-octagonal (S) and disordered square-octagonal (S’) monolayers [ 4 ], another hexagonal H’ phase [ 5 ], and a triclinic-structured A’ phase [ 6 , 7 ]. Moreover, several non-stoichiometric monolayers in the M-X system have been proposed [ 8 , 9 , 10 , 11 ] and some of them successfully fabricated [ 12 , 13 ].…”