Abstract
The widely commercial applications of lithium-sulfur (Li-S) batteries with high theoretical energy density have been greatly hampered by the so-called “shuttle effect” due to the dissolution of lithium polysulfides (Li2Sn) species into the electrolyte. Introducing suitable anchoring materials to immobilize and even convert Li2Sn species is an effective strategy to alleviate this question for achieving excellent cycling performance. Herein, the anchoring performance of a series of π-conjugated metal bis(dithiolene) complex nanosheets (M3C12S12, where M denotes Fe, Co, Ni, Ru, Rh, and Pd) for Li-S batteries was investigated by means of density functional theory (DFT) computations. Our results revealed that the M3C12S12 nanosheet exhibits remarkable binding strength for trapping soluble Li2Sn species due to the significant synergistic effect between M and S atoms in M3C12S12 and keeps the intact structures of the soluble Li2Sn species. Especially, the M3C12S12 nanosheet can also act as effective catalyst for S reduction during discharge process and Li2S oxidation during charge process. Thus, the M3C12S12 nanosheet can be utilized as an excellent bi-functional material for the capture and catalytic conversion of Li2Sn species Li-S batteries.
Published Version
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