First-principles investigations of vanadium disulfide for lithium and sodium ion battery applications

Abstract

Recently, two-dimensional (2D) layered transition metal dichalcogenides (LTMDs) have attracted great scientific interest for ion battery applications. Because of its remarkable metallic property, vanadium disulfide (VS 2 ) as a typical family member of LTMDs, can be an alternative anode material for ion battery applications. In this paper, we systematically investigate the adsorption energy and diffusion coefficient of the lithium and sodium ions in monolayer and bulk VS 2 for lithium and sodium ion batteries by a density functional theory method. Our calculations show that the VS 2 capacity can reach up to 466 mA h g À1 . It exhibits a low output voltage of 0.72 and 0.48 V for lithium and sodium ion batteries in the monolayer VS 2 as well as an output voltage of 0.88 and 0.6 V in the bulk VS 2 , respectively. The calculated lithium and sodium ion diffusion coefficients in the bulk VS 2 are enhanced by five and seven orders of magnitude compared to the reported bulk MoS 2 , respectively. Our investigations also reveal that VS 2 exhibits better electrochemical performance as an anode in the sodium ion battery than in the lithium ion battery.

Understanding the electrochemical reaction mechanism of VS2 nanosheets in lithium-ion cells by multiple in situ and ex situ x-ray spectroscopy

“…The involvement of anionic redox for the VS2 electrode is most likely due to the overlap between S 3p states and V 3d states. 15 A similar phenomenon has also been observed for TiS2 during the discharge and charge processes. 27 With further discharge, the t2g and eg states totally disappear, and instead, two broad features at 2473.5 and 2476.6 eV are developed.…”

“…17 It has been predicted that the theoretical specific capacity of VS2 for lithium intercalation can reach up to 466 mAh/g, which corresponds to the formation of Li2VS2 (i.e., 0 ≤ x ≤ 2 ¿. 13,15,26 Figure 2b. Consistent with the first discharge voltage profile, two reduction peaks centered at 1.4 and 0.75 V corresponding to the intercalation reaction and conversion reactions are observed in the first cathodic scan.…”

“…[10][11][12] However, the intrinsically low electrical conductivity of MoS2 seriously inhibits its electrochemical performance, especially under high current conditions. In contrast, VS2, another important member of TMDs, demonstrates an intrinsic metallic behavior and a faster lithium ion diffusion rate than that of MoS2 and graphite, [13][14][15] which makes VS2 a promising electrode material for LIBs. For instance, Fang et al showed that a hierarchical VS2/graphene nanosheet electrode exhibited a high reversible capacity of 528 mAh/g at a specific current of 0.2 A/g after 100 cycles.…”

Advances and Challenges in Metal Sulfides/Selenides for Next‐Generation Rechargeable Sodium‐Ion Batteries

“…V and Nb are both group 5 transition metals, and their disulfide compounds, VS 2 and NbS 2 , exhibit metallic conductivity, which is very important for achieving high rate capability. There are only a few reports, however, that focus on these materials . Mai and co‐workers obtained VS 4 /rGO composites .…”

Recent Developments on Emerging Properties, Growth Approaches, and Advanced Applications of Metallic 2D Layered Vanadium Dichalcogenides

“…Density functional theory revealed the lower adsorption energy and higher ion diffusion rate for the metallic VX 2 as compared to other 2D materials which enables them to be a candidate for energy storage. [ 118 ] In case of VS 2 , capacity can reach to 466 mAh g −1 with better electrochemical performance as anode material in the sodium ion battery than that of the lithium ion battery. In another work by Wang et al theoretical predictions from DFT calculations revealed the differential storage ability of VS 2 monolayer for various cations such as Li, K, Mg, and Al.…”