Two-dimensional VSi2P4 as an anode material for Li-ion batteries

Two-dimensional (2D) materials have been showing broad application prospect in energy storage field as electrode of metal ion battery. Here, we use first-principles calculations to explore the possibility of using 2D VSi2P4 as an anode material for lithium-ion batteries and illustrate the function of the structure in improving battery performance. On the basis of this, we model a seven-atom-layer structure and evaluate its performance. Our results show that 2D VSi2P4 have excellent stability and its lower reaction energy barrier of Li ions (0.16 eV) represents the ultra-high charge and discharge rate of Li ions for batteries. The larger theoretical capacity (928 mA h/g) and lower open-circuit voltage (OCV) further improve their battery performance. Our research indicates that VSi2P4 is expected to be an extremely attractive anode material and provides a possible research direction for the application of novel materials in the battery domain.

Automated summary

This study explores the possibility of using 2D VSi2P4 as an anode material for lithium-ion batteries using first-principles calculations. The results show that 2D VSi2P4 has excellent stability and high charge and discharge rates, making it a promising material for battery applications.