A two-dimensional VO₂/VS₂ heterostructure as a promising cathode material for rechargeable Mg batteries: a first principles study

Abstract

A strategy that partially replaces S atoms with O atoms in layered VS2 to form a heterostructure material effectively enhances the electron conductivity, average discharge platform and theoretical capacity.

Tunable Li-ion diffusion properties in MoSSe bilayer anodes by strain gradient

“…Moreover, the ideal theoretical capacity of MoSSe bilayers as a function of Li-ions can then be estimated by:where M BLM and M Li are the relative molecular masses of MoSSe bilayers and that of a Li atom, z is the valency of a Li-ion, x is the number of adsorbed Li-ions and F is the Faraday constant with a value of 26.8 A h mol −1 . The simulation results show that OCV does remain well in the range of 0–2 V 13,23,60 generally required by the anodes of LIBs as shown in Fig. 7.…”

Theoretical insights into the intercalation mechanism of Li, Na, and Mg ions in a metallic BN/VS2 heterostructure

“…23 Based on the above advantages, 2D heterostructure materials are widely used in the fields of catalysis, semiconductors, batteries, and so forth. 24,25 In recent years, VS 2 -based heterostructure materials, such as VS 2 /graphene, 26 VS 2 /MXene, 27 and VS 2 /BN, 28 have been studied as anode materials for LIBs using first principles calculations. Among these 2D heterostructures, the VS 2 /BN material exhibits excellent structural stability and good thermal stability, which has also a positive effect on suppressing the metal dendrite and improving thermal safety.…”