Open Access

ARTICLE

Exploring Efficiency of Silicon Carbide for Next Generation of Alkali & Alkaline Earth Metals-Ion Batteries Using Quantum Mechanic Method

Fatemeh Mollaamin^1,*, Majid Monajjemi²

1 Department of Biomedical Engineering, Faculty of Engineering and Architecture, Kastamonu University, Kastamonu, 37150, Turkey
2 Department of Chemical Engineering, CT.C., Islamic Azad University, Tehran, 1496969191, Iran

* Corresponding Author: Fatemeh Mollaamin. Email:

(This article belongs to the Special Issue: Advanced Analytics on Energy Systems)

Energy Engineering 2025, 122(12), 4971-4986. https://doi.org/10.32604/ee.2025.069945

Received 03 July 2025; Accepted 24 October 2025; Issue published 27 November 2025

Abstract

Delving alternative high-performance anodes for lithium-ion batteries have always attracted scientist attention. A wide-bandgap semiconductor with excellent mechanical properties, “silicon carbide (SiC)”, has been introduced as the anode electrode. Two-dimensional SiC has special hybridization which can build it as an appropriate substitution for graphene. Energy storage technologies are keys in the extension and function of electric devices. To keep up with steady innovations in saving energy technologies, it is essential to progress corresponding practical strategies. In this research article, SiC has been designed and characterized as an anode electrode for lithium (Li), sodium (Na), beryllium (Be), and magnesium (Mg) ion batteries, forming SiLi₂C, SiNa₂C, SiBe₂C, and SiMg₂C nanoclusters. A comprehensive study of energy-saving by SiLi₂C, SiNa₂C, SiBe₂C, and SiMg₂C complexes was conducted using computational methods, accompanied by analysis of charge density differences (CDD), total density of states (TDOS), and localized orbital locator (LOL) for hybrid clusters of SiLi₂C, SiNa₂C, SiBe₂C, and SiMg₂C. Functionalizing lithium, sodium, beryllium, and magnesium can shift the negative charge distribution of carbon toward electron-acceptor states in SiLi₂C, SiNa₂C, SiBe₂C, and SiMg₂C nanoclusters. Higher Si/C content can increase battery capacity via SiLi₂C, SiNa₂C, SiBe₂C, and SiMg₂C nanoclusters during the energy storage process and improve rate performance by enhancing electrical conductivity. Besides, silicon carbide anode material may improve cycling consistency by mitigating electrode degradation, and it augments capacity owing to higher surface capacitance.

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