含氮杂环化合物抑制锂硫电池多硫化物穿梭效应的理论研究

Theoretical Study on Nitrogen-containing Heterocyclic Compound Inhibiting the Shuttle Effect of Polysulfide in Li-S Battery

运用B3LYP-D3方法对含氮杂环化合物对锂硫电池中间产物多硫化物的吸附进行了理论研究.研究发现,杂环吡啶和哒嗪属于中等强度吸附材料,吸附后多硫化物结构保持完整.吡咯和吡唑对多硫化物的吸附弱于前者.电荷在Li2S,Li2S2和含氮杂环间发生明显转移.

The B3LYP-D3 method was used to study the adsorption of polysulfide on heterocyclic compound including nitrogen atoms.It is found that pyridine and pyridazine are medium-strength adsorption material,and pyrrole and pyrazole are weak-strength adsorption material.The structure of polysulfide does not change after adsorption.Charge transfer for Li 2S and Li 2S 2 along heterocyclic compound direction.