▎ 摘　　要

NOVELTY - Design method of a lithium-sulfur battery anode material with electrocatalysis comprises (i) constructing single metal atomic site or bimetallic atomic site on nitrogen-doped graphene as anode material of lithium-sulfur battery, and optimizing configuration of stable anode material; (ii) using density functional theory (DFT) to optimize polysulfides, adsorbing polysulfide-stabilized structures on solvent molecules dioxolane, dimethoxyethane and stable anode material configuration; (iii) calculating the binding energy of the polysulfide stable structure adsorbed on the solvent molecules; (iv) calculating the electronic structure of the stable anode material; (v) calculating the decomposition energy barrier and Gibbs free energy of redox reactions of polysulfides on the anode material configuration during charging and discharging; and (vi) selecting the stable anode material configuration with smallest Gibbs free energy as the anode material for batteries with electrocatalysis. USE - Method for designing a lithium-sulfur battery anode material with electrocatalysis. ADVANTAGE - The method can design a lithium-sulfur battery anode material with electrocatalytic effect through the DFT calculation method.