Emerging Structures of Tin-based Nanocluster via DFT-Electronic Analysis: Saving Energy in SnC through Li-Replacement with B, Al or Ga in Batteries

Abstract

Tin carbide (SnC) has been developed and characterized as an anode electrode for lithium, boron , aluminum and gallium on batteries, forming Sn(Li)C, Sn(B)C, Sn(Al)C, and Sn(Ga)C nanoclusters. A comprehensive study on energy savings with Sn(Li)C, Sn(B)C, Sn(Al)C, and Sn(Ga)C complexes was conducted using computational approaches, including density state analysis of charge density differences , total density of states and electron localization function for hybrid clusters of Sn(Li)C, Sn(B)C, Sn(Al)C, and Sn(Ga)C. A small amount of Li, B, Al, or Ga entering the Si-C layer could enhance the structural stability of the electrode material at high multiplicity, thus improving the capacity retention rate. Higher Si/C content can increase battery capacity through Sn(Li)C, Sn(B)C, Sn(Al)C, and Sn(Ga)C nanoclusters for energy storage processes and enhance rate performances by improving electrical conductivity. The results showed that Li, B, Al, and Ga are chemisorbed on the SnC, with electronic charge transferring from the decorating atom to the SnC. Furthermore, the SnC anode material may improve cycling consistency by reducing electrode degradation and increasing capacity due to higher surface capacitive effects. This research aims to provide insight into the investigation of boron, aluminum, and gallium in energy-saving materials and contribute to the advancement of future research in this area.