Na3V2(PO4)2O2F (NVPOF) is attracting great interest due to its large capacity and high working voltage. However, poor electronic conductivity limits the electrochemical performance of NVPOF. Herein, we fabricate N/P-dual-doped carbon-coated NVPOF microspheres (labeled as NVPOF@P/N/C) via a hydrothermal process followed by heat treatment. This microsphere-structured NVPOF@P/N/C composite has a relatively high tap density of 1.22 g/cm3. TEM and XPS results reveal that the dual-doped carbon layer is tightly coated on the NVPOF surface due to the bridging effect of P and has a good protective effect on NVPOF. Density functional theory (DFT) calculations confirm that a N/P-dual-doped carbon layer is advantageous to achieve higher electronic conductivity and lower migration activation energy than those of the undoped and single N- or P-doped carbon layer. As a cathode material for a sodium-ion battery (SIB), NVPOF@P/N/C exhibits high capacity (128 mAh/g at 0.5 C and 122 mAh/g at 2 C) and ultralong cycle performance (only 0.037% capacity fading rate per cycle in 500 cycles at 2 C). We believe that the NVPOF@P/N/C composite is appealing for high-performance SIBs with large energy density.
Keywords: DFT calculations; N/P-dual-doping; Na3V2(PO4)2O2F; carbon coating; microsphere.