Ameliorating the performance of nanosilicon-based anode materials for alkali metal (Li, Na, K) ion battery: A promising applied technique for energy storage

Silicon carbide (SiC) has been designed and characterized as an anode electrode for lithium (Li)-, sodium (Na)-, and potassium (K)-ion batteries because it forms Li₂(SiC), Na₂(SiC), and K₂(SiC) nanoclusters. A comprehensive study of energy storage by Li₂(SiC), Na₂(SiC), and K₂(SiC) complexes was conducted using computational approaches, including density-of-states analysis, charge-density differences (CDD), total density of states (TDOS), and molecular electrostatic potential (ESP) calculations for hybrid clusters of Li₂(SiC), Na₂(SiC), and K₂(SiC). The entry of a small portion of Li, Na, or K into the Si–C layer to replace alkali- and alkaline-earth-metal sites could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity-retention rate. A higher Si/C content can increase battery capacity through Li₂(SiC), Na₂(SiC), and K₂(SiC) nanoclusters during the energy-storage process and improve rate performance by enhancing electrical conductivity. Besides, SiC anode material may advance cycling consistency by preventing electrode degradation and augmenting capacity owing to higher surface-capacitive effects.