DFT and experimental study of nano red phosphorus anchoring on sulfurized polyacrylonitrile for lithium-ion batteries

Abstract

Sulfur atoms can reconstruct the configuration of PAN, which makes the electron transfer more convenient and reduces the energy barriers during Li ion diffusion. The sulfurized polyacrylonitrile plays a crucial role in anchoring the P₄ molecule and electron transport simultaneously. Uniform RP nanoparticles (∼200 nm) are obtained using a simple liquid phase method. SPAN–RP shows an initial reversible capacity of 1214 mA h g⁻¹ at 0.2C and retains a capacity of 860 mA h g⁻¹ with a high coulombic efficiency of 99.6% after 200 cycles.