TY  - EJOU
AU  - Mollaamin, Fatemeh 
AU  - Monajjemi, Majid 

TI  - Exploring Efficiency of Silicon Carbide for Next Generation of Alkali \& Alkaline Earth Metals-Ion Batteries Using Quantum Mechanic Method
T2  - Energy Engineering

PY  - 2025
VL  - 122
IS  - 12
SN  - 1546-0118

AB  - 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 SiLi<sub>2</sub>C, SiNa<sub>2</sub>C, SiBe<sub>2</sub>C, and SiMg<sub>2</sub>C nanoclusters. A comprehensive study of energy-saving by SiLi<sub>2</sub>C, SiNa<sub>2</sub>C, SiBe<sub>2</sub>C, and SiMg<sub>2</sub>C 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 SiLi<sub>2</sub>C, SiNa<sub>2</sub>C, SiBe<sub>2</sub>C, and SiMg<sub>2</sub>C. Functionalizing lithium, sodium, beryllium, and magnesium can shift the negative charge distribution of carbon toward electron-acceptor states in SiLi<sub>2</sub>C, SiNa<sub>2</sub>C, SiBe<sub>2</sub>C, and SiMg<sub>2</sub>C nanoclusters. Higher Si/C content can increase battery capacity via SiLi<sub>2</sub>C, SiNa<sub>2</sub>C, SiBe<sub>2</sub>C, and SiMg<sub>2</sub>C 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.
KW  - Novel hybrid-ion batteries; silicon carbide; alkali/alkaline earth metals; DFT

DO  - 10.32604/ee.2025.069945