Exploring the enhanced performance of Sb 2 S 3 /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 Sb 2 S 3 /carbon (Sb 2 S 3 /CM) and Sb 2 S 3 /heteroatom doped‐carbon (Sb 2 S 3 /S‐...

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Published inInternational journal of quantum chemistry Vol. 121; no. 21
Main Authors El Hachimi, Abdel Ghafour, Guillén‐López, Alfredo, Jaramillo‐Quintero, Oscar A., Rincón, Marina E., Sevilla‐Camacho, Perla Yazmín, Muñiz, Jesús
Format Journal Article
LanguageEnglish
Published 05.11.2021
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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 Sb 2 S 3 /carbon (Sb 2 S 3 /CM) and Sb 2 S 3 /heteroatom doped‐carbon (Sb 2 S 3 /S‐CM, Sb 2 S 3 /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 Sb 2 S 3 /S‐CM and Sb 2 S 3 /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 Sb 2 S 3 for an outstanding storage capacity and cycling stability architecture.
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.26779