Exploring the enhanced performance of Sb₂S₃/doped‐carbon composites as potential anode materials for sodium‐ion batteries: A density functional theory approach

Abstract

The improvement of performance in sodium ion batteries is a subject of intense research. In this work, a first principle calculations study at the density functional level on the adsorption process of Na adatoms into Sb2S3/carbon (Sb2S3/CM) and Sb2S3/heteroatom doped‐carbon (Sb2S3/S‐CM, Sb2S3/Sb‐CM) is presented. The sulfur and antimony doped‐carbon substrates enhance the adsorption energies, charge transfer, specific capacities and the diffusion properties of Na adatoms into the Sb2S3/S‐CM and Sb2S3/Sb‐CM composite systems. The Na storage capacity trend and the open circuit voltage profile follows the trend observed in previous experimental results. This work explores perspectives through tailoring 2D carbon anodes with doping heteroatoms in the presence of adsorbed Sb2S3 for an outstanding storage capacity and cycling stability architecture.

Ab Initio Prediction of Two-Dimensional GeSiBi2 Monolayer as Potential Anode Materials for Sodium-Ion Batteries

“…Consequently, the lower OCV delivers a higher rate capacity and operating security. The findings of this present effort are comparable to currently reported 2D anode materials, e.g., Ti 3 C 2 (0.14 V), VSi 2 N 4 (0.16 V), 44 Sb 2 S 3 /Sb (0.18 V), 45 SiS (0.1 V), 39 and BC 3 N 3 (0.15 V), 46 which demonstrate that GeSiBi 2 monolayers are conducive to function as a low charge/discharge state prospective anode material.…”

Engineering Nanostructured Antimony-Based Anode Materials for Sodium Ion Batteries

“…It has been found that heteroatoms-doped graphene or carbon usually accounts for the improvement of electronic and ionic conductivity [164,165] or improve the adsorption of Sb 2 S 3 on the matrix [166,167]. Moreover, density function theory (DFT) calculation confirmed that the sulfur and Sb doped-carbon substrates increase the adsorption energies, charge transfer, specific capacities and the diffusion properties of Na + ions [168]. A similar effect can be also realized in 2D Mxene-modified chalcogenide anodes for SIB [169].…”