2D Ti3C2Tx as efficient cathode electrocatalyst for hybrid electrolyte Li-air battery

Hybrid electrolyte lithium-air batteries (HELABs) face challenges such as the high cathode overpotential, cycling instability, and catalyst degradation, limiting their widespread use in practical applications. This study employs density functional theory (DFT) to analyze the oxygen reduction reaction (ORR) free energy profile, overpotential, and adsorption energy of two-dimensional Ti₃C₂T_x as a cathode catalyst. The optimal oxygen adsorption sites on Ti₃C₂T_x surfaces are identified, and the charge transfer, band structure, density of states, and bonding characteristics after oxygen adsorption are quantitatively analyzed. Results suggest that Ti₃C₂T_x exhibits low overpotentials when used as a HELAB cathode electrocatalyst, with oxygen preferentially adsorbing at the top and bridge sites of Ti₃C₂ and Ti₃C₂F₂, respectively. These findings offer valuable insights for the application of MXenes in HELABs.