Theoretical and experimental investigations of mesoporous C₃N₅/MoS₂ hybrid for lithium and sodium ion batteries

The electrochemical properties of mesoporous C₃N₅ with a triazole-based C–N framework coupled with MoS₂ as hybrid electrode materials for lithium and sodium ion batteries are investigated. The density functional theory (DFT) calculations suggest that the reversible adsorption of the lithium and sodium ions follows the order C₃N₅/MoS₂ hybrid > C₃N₅ > g-C₃N₄. Bader charge analysis shows that the charge transferred from lithium and sodium ions is more distributed across the hybrid material as compared to the pure C₃N₅. It is experimentally found that the optimized mesoporous C₃N₅/MoS₂ hybrid shows a 3.86 and 10.80 times increase in reversible capacities as compared to mesoporous g-C₃N₄ for lithium and sodium ion batteries, respectively. Based on the comparative mechanism studies, the limited intercalation kinetics and surface-derived ion storage hinder the application of the mesoporous g-C₃N₄ in lithium and sodium ion batteries, respectively. The synthesized mesoporous C₃N₅/MoS₂ hybrids with mesopore channels, expanded gallery height and desired ion adsorption energies provide insights to improve the electrode performances of carbon nitrides-based materials for lithium and sodium ion batteries.