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

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 Sb 2 S 3 /carbon (Sb 2 S 3 /CM) and Sb 2 S 3 /heteroatom doped‐carbon (Sb...

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Published in:International journal of quantum chemistry 2021-11, Vol.121 (21)
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
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Summary: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 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