Enhancement of sodium-sulfur battery's performance through transition metal single-atom catalysts on β12 borophene substrate: First-principles calculations

Borophene, a two-dimensional material, is researched for its catalytic and energy storage properties. With low density, metallic conductivity, and strong sulfur bonding, it's an ideal electrode material. Using density functional theory (DFT), we boosted sodium‑sulfur battery performance by doping borophene with single-atom transition metals. Results show stable metal adsorption on β12 borophene, impacting polysulfide adsorption and catalytic activity. FeN4 excels in adsorption, and CoN4, FeN4 show superior catalytic performance during Na2S decomposition. In sulfur reduction, FeN4 with minimal d-band deviation reduces activation energy, enhancing electrocatalytic performance. This study highlights single-atom catalysts' effectiveness in sodium‑sulfur batteries, guiding efficient borophene-based battery development.