ABSTRACT
Various energy sources are utilized at present with a challenge of energy storage in
many cases. The existing rechargeable storage batteries which include sodium-ion and
lithium-ion have some limitations in their gravimetric capacities. This can be
improved by incorporating Vanadium disulphide (VS2) due to its metallic properties
at ground state. In this work we investigate the adsorption of lithium ions on the VS2
layered material. Research shows that intercalating lithium ions on a monolayer VS2
leads to a high energy capacity anode material but this has faced a challenge in
obtaining the monolayer slab experimentally. For this reason, the ab-initio method
based on density functional theory (DFT) was used to investigate the adsorption of
lithium ions on layered Vanadium disulphide with no bonds in the positive electrode
being broken. All calculations were done within the DFT framework and a plane wave
basis set as implemented in Quantum Expresso code. The projector augmented wave
(PAW) pseudo potentials were used to describe the electron-electron interaction.
From the calculation H-phase monolayer VS2 was found to be stable at room
temperature maintaining the hexagonal structure. Also pure and lithium adsorbed VS2
was found to be electronically stable with zero band gap thus the metallic state is
maintained upon intercalation. VS2 gives a maximum gravimetric capacity of
466mhA/g showing that it offers a more favorable adsorption sites for lithium atoms.
With the structural and electronic stability of VS2 coupled with a high gravimetric
capacity, VS2 is an effective anode material for a high storage capacity lithium ion
battery. Thus can be applied in electrical devices.
, G & MURILA, I (2021). Simulation Of Gravimetric Capacity, Structural And Electronic Properties Of Vanadium Disulphide As Anode Material For Lithium-Ion Bettery. Afribary. Retrieved from https://tracking.afribary.com/works/simulation-of-gravimetric-capacity-structural-and-electronic-properties-of-vanadium-disulphide-as-anode-material-for-lithium-ion-bettery
, GLORIA and ISENDI MURILA "Simulation Of Gravimetric Capacity, Structural And Electronic Properties Of Vanadium Disulphide As Anode Material For Lithium-Ion Bettery" Afribary. Afribary, 07 May. 2021, https://tracking.afribary.com/works/simulation-of-gravimetric-capacity-structural-and-electronic-properties-of-vanadium-disulphide-as-anode-material-for-lithium-ion-bettery. Accessed 14 Nov. 2024.
, GLORIA, ISENDI MURILA . "Simulation Of Gravimetric Capacity, Structural And Electronic Properties Of Vanadium Disulphide As Anode Material For Lithium-Ion Bettery". Afribary, Afribary, 07 May. 2021. Web. 14 Nov. 2024. < https://tracking.afribary.com/works/simulation-of-gravimetric-capacity-structural-and-electronic-properties-of-vanadium-disulphide-as-anode-material-for-lithium-ion-bettery >.
, GLORIA and MURILA, ISENDI . "Simulation Of Gravimetric Capacity, Structural And Electronic Properties Of Vanadium Disulphide As Anode Material For Lithium-Ion Bettery" Afribary (2021). Accessed November 14, 2024. https://tracking.afribary.com/works/simulation-of-gravimetric-capacity-structural-and-electronic-properties-of-vanadium-disulphide-as-anode-material-for-lithium-ion-bettery