Monolayer Fullerene Networks for High-Performance Lithium–Sulfur and Sodium–Sulfur Batteries

In light of the detrimental effects of conventional energy sources on the environment, there is an imperative need to innovate energy storage systems. Lithium–sulfur (Li–S) and sodium–sulfur (Na–S) batteries are regarded as highly promising candidates for energy storage due to their high theoretical energy densities. Nevertheless, their practical commercialization has been impeded by several unresolved challenges. This study presents a comprehensive assessment of three types of fullerene monolayers as potential electrode materials for Li–S and Na–S batteries, utilizing first-principles calculations. The findings indicate that these monolayers can effectively immobilize Li2Sn and Na2Sn species while preserving their geometric conformation, and preventing dissolution into the electrolytes. Furthermore, the electrical conductivity of the fullerene monolayers is significantly enhanced following the adsorption of Li2Sn and Na2Sn clusters. The minimal free energy change associated with the sulfur reduction reaction (SRR) suggests that the fullerene monolayer demonstrates excellent catalytic performance, alongside a low energy barrier for the dissociation of Li2S and Na2S. Our research thus posits that fullerene monolayers possess considerable potential as electrode materials for lithium–sulfur and sodium–sulfur batteries.