Theoretical screening of electrocatalytic performance of Fe@BNC materials in lithium-sulfur batteries

Abstract

Advanced cathode materials can suppress the shuttle effect and improve the slow sulfur reduction kinetics during discharge in lithium-sulfur batteries. The catalytic performance of Fe@BNC single-atom catalysts as cathode materials was evaluated through simulations based on density functional theory in this article. By calculating the Gibbs free energy curve and adsorption energy of polysulfides on the substrate, it was found that Fe@BNC has a reasonable adsorption energy range and good catalytic activity. Moreover, calculations of reaction energy barriers indicate that Fe@B1N3 performs well in delithiation when charged. The Research investigates in detail the electrocatalytic properties and electronic structure properties of Fe@BNC as a cathode material for lithium-sulfur batteries. This paper highlights its potential to improve battery performance by reducing the shuttle effect and accelerating the redox kinetics.