Synergistically In Situ Synthesized Bi2O3@Ti3C2 Nanocomposite Supported by Density Functional Theory Analysis for Next-Generation Lithium-Ion Batteries with High Electrochemical Performance

Abstract

The emergence of high-energy lithium-ion batteries has raised an urgent need for crucial electrode materials, particularly for anode. Nevertheless, a significant obstacle hindering the actual application of these technologies is due to the occurrence of capacity degradation during cycles and subpar rate performance. A hydrothermal approach is used to easily synthesize bismuth oxide nanocomposite (Bi₂O₃@Ti₃C₂) by establishing chemical bonding. Single-crystal bismuth oxide (Bi₂O₃) nanoparticles, averaging 80 nm in size, are evenly distributed at Ti₃C₂ nanosheets surface. In comparison to agglomerated pristine Bi₂O₃ nanoparticles, the composite nanostructure enhances porosity and electrical conductivity of the composite anode material. The electrochemical efficiency of the Bi₂O₃@Ti₃C₂ nanocomposite material is remarkable, as evidenced by its initial cycling capacity of 704 mAh g⁻¹ at 200 mA g⁻¹ current density and a capacity retention of 598 mAh g⁻¹ over 100 charge/discharge cycles. The high electrical conductivity of Ti₃C₂ MXene nanosheets significantly improves the overall electrochemical properties of the Bi₂O₃@Ti₃C₂ nanocomposite material. Density functional theory (DFT) calculations and X-ray photoelectron spectroscopy (XPS) measurements have further confirmed that charge transfer to active Bi₂O₃ nanoparticles is efficiently promoted within such composite material during lithiation/delithiation processes. The nanocomposite of Bi₂O₃@Ti₃C₂ exhibits significant potential for electrochemical energy storage applications.