Issue |
E3S Web Conf.
Volume 582, 2024
1st International Conference on Materials Sciences and Mechatronics for Sustainable Energy and the Environment (MSMS2E 2024)
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Article Number | 01002 | |
Number of page(s) | 8 | |
Section | Sustainable and Renewable Energy | |
DOI | https://doi.org/10.1051/e3sconf/202458201002 | |
Published online | 22 October 2024 |
Ab Initio Study of Li2FeSO Antiperovskite for Energy Storage
CONAHCYT- Faculty of Chemical Sciences and Engineering, The Autonomous University of Morelos State, Av Universidad 1001, C.P. 62209, Cuernavaca, Morelos, Mexico.
* Corresponding author: z.zarhri@gmail.com
Density Functional Theory (DFT), in combination with the Wien2k software, is used to investigate the physical properties of Li3SO antiperovskite modified by atomic substitution with Fe. The objective is to understand, at the electronic and molecular levels, the electrochemical behavior of the doped material and to optimize its performance. This research was conducted using the Linearized Augmented Plane Waves (LAPW) method for analyzing the electronic structure of the (Li-Fe)3SO antiperovskite. The density of states analysis reveals an improvement in the lithium storage capacity of the doped material, as well as in the stability and charge transport capacity of the electrode. Additionally, the presence of absorbance peaks at energies close to the energy levels of the lithium battery may indicate a high lithium storage capacity in the material, making it promising for battery applications.
© The Authors, published by EDP Sciences, 2024
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