Nb3SiT6 (T = S, Se, and Te) monolayers with the highly efficient catalytic performance for lithium–sulfur batteries: Insights from a first-principles study

The first-principles calculations were performed to investigate the performance of Li–S batteries on a series two-dimensional (2D) monolayers, Nb3SiT6 (T = S, Se, and Te), Nb3GeTe6, Ta3SiTe6. These monolayers show high kinetics thermal stability are accessible in experiment. S8/Li2Sn species can be efficiently anchored by these monolayers. high-degree electron redistribution between Li2Sn substrates is responsible for moderate adsorption ability. metallic behaviors all studied well maintained upon S8/Li2Sn. Notably, bifunctional catalytic activity found both sulfur reduction reaction Li2S decomposition reaction. Ta3SiTe6 with highly efficient could promising anchoring materials batteries.