SiC2 siligraphene as a promising anchoring material for lithium-sulfur batteries: a computational study

The development of stable and effective anchoring materials to immobilize the soluble lithium polysulfide (Li2Sn) species for suppressing their shuttle effects is vital for the large-scale practical applications of lithium-sulfur (Li-S) batteries. Here, by means of density functional theory (DFT) computations, the potential applications of the experimentally available SiC2 siligraphene (g-SiC2) as an anchoring material of Li-S batteries are systemically investigated. Our results reveal that g-SiC2 exhibits remarkable but not strong binding strength for the soluble Li2Sn species due to the S-Si and Li-C interactions. Especially, the intactness of the Li2Sn species and the good conductance of g-SiC2 can be well preserved after anchoring the Li2Sn species. The further comparative research demonstrate that g-SiC2 is superior to other siligraphenes, enabling it to be a very promising material as an ideal anchoring material for the immobilization of soluble Li2Sn species to avoid their dissolution into electrolyte.