Application of highly stretchable and conductive two-dimensional 1T VS2 and VSe2 as anode materials for Li-, Na- and Ca-ion storage

The atomic structure of single layer transition metal-dichalcogenides (TMDs) like two-dimensional Vanadium dichalcogenides (VS2 and VSe2) with octahedral (1T) phase has attracted remarkable interest due to its excellent physical and chemical properties. In this work, we conduct density functional theory (DFT) simulations to study the applicability of 1T VS2 and VSe2 as anode materials for Al-, Mg-, Ca-, Na- or Li-ion batteries. To explore the application of 1T VS2 and VSe2 in rechargeable batteries, charge transfer efficiency, adsorption energy, open circuit voltage profile, stability, electronic conductivity and diffusion energy barrier were evaluated. The results revealed that, both 1T VS2 and VSe2 show highly promising performances as anode material for Li-, Ca- or Na-ions batteries, whereas the Al and Mg atoms are not favourable for the adsorption. Consequently, our first-principles analysis reveals that 1T VS2 and VSe2 have considerable charge capacities of 466 mAh/g and 257 mAh/g for Li-, Ca- or Na-ion storages, which is very promising for stretchable rechargeable batteries.