A New Design Strategy of Series of Tetrazole-Based High-Energy-Density Energy Storage Molecular Systems

Innovative energy storage technologies in the energetic materials field represent a critical frontier in energy research. Consequently, we developed a performance regulation strategy based on tetrazolyl high-energy-density energy storage molecular systems and theoretically assessed their energetic properties and safety profiles. The findings reveal that substituent characteristics profoundly affect the performances of these energy storage molecular systems. The molecule systems ((1-amino-1H-tetrazol-5-yl)azanediyl)bis(1H-tetrazole-5,1-diyl) dinitrate, ((1-azido-1H-tetrazol-5-yl)azanediyl)bis(1H-tetrazole-5,1-diyl) dinitrate, ((1-nitro-1H-tetrazol-5-yl)azanediyl)bis(1H-tetrazole-5,1-diyl) dinitrate, and especially ((1-azido-1H-tetrazol-5-yl)azanediyl)bis(1H-tetrazole-5,1-diyl) dinitrate, exhibit exceptional performances, including high density, high heat of formation, high detonation velocity and pressure, zero oxygen balance, and low impact sensitivity, qualifying them as high-energy-density and low-sensitivity candidates. This work offers novel pathways for advancing energy storage technologies in energetic materials field.