Structural, Electronic and Spin Density Properties of Graphitic Nano-Silicon Carbide as a Recent Anode Electrode for Developed (Li,Na,Be,Mg)-Ion Batteries: A Quantum Computing Study by DFT-D3 Method

Silicon carbide (SiC) has been designed and charchterized as an anode electrode for lithium (Li), sodium (Na), beryllium (Be) and magnesium (Mg)-ion batteries due to forming Li2(SiC), Na2(SiC), Be2(SiC) and Mg2(SiC) nanoclusters. A vast study on energy-saving by Li2(SiC), Na2(SiC), Be2(SiC) and Mg2(SiC) complexes was probed using computational approaches due to density state analysis of charge density differences (CDD), total density of state (TDOS), electron localization function (ELF) for hybrid clusters of Li2(SiC), Na2(SiC), Be2(SiC) and Mg2(SiC). A small portion of Li, Na, Be or Mg entered the Si–C layer to replace the alkali and alkaline earth metals sites could improve the structural stability of the electrode material at high multiplicity, thereby improving the capacity retention rate. Higher Si/C content can increase battery capacity through Li2(SiC), Na2(SiC), Be2(SiC) and Mg2(SiC) nanoclusters for energy storage process and improve the rate performances by enhancing electrical conductivity. Besides, SiC anode material may advance cycling consistency by excluding electrode decline and augments the capacity owing to higher surface capacitive impacts.