Emerging progress in energy storage via two-dimensional “ silicon carbide ” anode nanomaterials for main group metals-based batteries

Abstract In this research article, 2D - silicon carbide (SiC) has been designed and characterized as an anode electrode for lithium (Li), sodium (Na), potassium (K), beryllium (Be), magnesium (Mg), boron (B), aluminum (Al), gallium (Ga)-ion batteries due to forming SiLiC, SiNaC, SiKC, SiBeC, SiMgC, SiBC, SiAlC, SiGaC nanoclusters. A vast study on energy-saving by these complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of state (TDOS), localized orbital locator analysis (LOL). Functionalizing of Li, Na, K, Be, Mg, B, Al or Ga atoms can augment the negative atomic charge of C(2), C(3), C(7)–C(12), C(14), C(15), C(17), C(18), C(22)–C(27), C(29), C(30) as electron acceptors in SiLiC, SiNaC, SiKC, SiBeC, SiMgC, SiBC, SiAlC, SiGaC nanoclusters. In this study, the impact of incorporating various heteroatoms (Na, K, Be, Mg, B, Al, Ga) instead of Li atoms in SiC nanoclusters on the adsorption of main group metals was thoroughly investigated through first-principles calculations.