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