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.