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

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)...

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Bibliographic Details
Published in:International journal of quantum chemistry 2021-11, Vol.121 (21), p.n/a
Main Authors: El Hachimi, Abdel Ghafour, Guillén‐López, Alfredo, Jaramillo‐Quintero, Oscar A., Rincón, Marina E., Sevilla‐Camacho, Perla Yazmín, Muñiz, Jesús
Format: Article
Language:English
Subjects:
Adatoms
Adsorption
Anodes
Antimony
Carbon
Charge transfer
Chemistry
Density functional theory
DFT
Electrode materials
energy storage
First principles
heteroatom doping
Na‐ion battery, Sb2S3
Open circuit voltage
Performance enhancement
Physical chemistry
Quantum physics
Rechargeable batteries
Sodium-ion batteries
Storage capacity
Substrates
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Summary: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. Adsorption energies of sodiation on the Sb2S3/carbon composite materials, and the dependence of the open circuit voltage of sodium content.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26779