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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
Author(s) -
El Hachimi Abdel Ghafour,
GuillénLópez Alfredo,
JaramilloQuintero Oscar A.,
Rincón Marina E.,
SevillaCamacho Perla Yazmín,
Muñiz Jesús
Publication year - 2021
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.26779
Subject(s) - heteroatom , anode , antimony , density functional theory , carbon fibers , doping , adsorption , materials science , ion , sodium ion battery , diffusion , chemical engineering , nanotechnology , composite number , inorganic chemistry , chemistry , composite material , computational chemistry , electrode , ring (chemistry) , thermodynamics , organic chemistry , optoelectronics , physics , faraday efficiency , engineering
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.