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Six types of gas generators based on guanidinium azotetrazolate (GZT) were designed into six formulations having different oxidants: GZT-LiNO3 (1), GZT-NaNO3 (2), GZT-KNO3 (3), GZT-Mg(NO3)2 (4), GZT-Sr(NO3)2 (5) and GZT-KMnO4 (6), respectively. The properties of these formulations were investigated in terms from gas production, appropriate combustion temperature and nontoxic gaseous emission. REAL software calculation program [1] was used to calculate the combustion heat at constant pressure, combustion heat at constant volume and specific volume in standard state. It showed that gas generators based on GZT with nitrate salts as oxidant exhibited better performance. Thus its thermal behavior and combustion temperature were studied further and the experimental results were consistent with the theoretical calculation results. Therefore, it can be concluded that formulation 3 has comprehensive optimal performance: low moisture content, insensitivity to friction, heightened vacuum stability, high combustion heat and specific volume. Namely, formulation 3 exhibited the most promising indications of commercial application, such as using in air bags of motor vehicles.

1,5-diaminotetrazolium chloride (DATC) and 1,5-diaminotetrazolium sulfate (DATS) were synthesized in this work. The structures of DATS and DATC were characterized. The single crystal of DATS was first cultured, and its structure was analyzed. The thermal behavior of DATS was investigated. The activation energy and pro-exponential factor were calculated, Ek = 120.86 KJ/mol, Ak = 1012.96 s−1. The density, heat of formation, detonation pressure, and detonation velocity of DATS were first calculated. The detonation pressure and detonation velocity of DATS are P = 11.877 GPa, D = 5.617 km s−1, which are smaller than those of 1,5-diaminotetrazolium nitrate (DATN) (P = 33.3GPa, D = 8.77 km s−1).

4,5-Bis(5-tetrazolyl)-1,2,3-triazole (BTT) was synthesized by a new method. Its structure was characterized by IR and 13C NMR spectroscopy and elemental analysis (EA). The thermal stability of BTT was investigated by TG-DSC technique. The kinetic parameters including activation energy and pro-exponential factor were calculated by Kissinger equation. The combustion heat, detonation products, hygroscopicity, impact, and friction sensitivity were also measured. The formation heat, detonation pressure, and detonation velocity of BTT were calculated. BTT has high detonation pressure and detonation velocity (P=35.36 GPa, D=8.971 km s−1). BTT has potential application prospect as environmentally friendly gas generant, insensitive explosive and solid propellant.

Bis (1, 5-diamino-4-methyl-tetrazolium) azotetrazolate (BMDATZT) was synthesized with high yield in this work. The yield is 97.46%. The structure was characterized by IR, 1H NMR, and MS. The single crystal of BMDATZT•2H2O was first cultivated. The heat of formation, detonation pressure, and detonation velocity were first calculated. The crystalline density of BMDATZT•2H2O is 1.573 g/cm3. BMDATZT has high detonation pressure and detonation velocity (P =25.06 GPa, D = 7.805 km s−1), which are higher than those of 2,4,6-Trinitrotoluene (TNT). Its thermal and mechanical sensitivities are moderate. Therefore, it is a kind of insensitive nitrogen-rich energetic ionic salt with good performance, and it has potential application prospect in gas generating agent, explosive and solid propellant.

The synthesis and characterization of the 4,5-dicyano-2H-1,2,3-triazole anion in its 5-aminotetrazole, 1,5-diaminotetrazole, and 1,5-diamino-4-methyl-tetrazole salts are reported. All compounds were characterized by IR, 1H NMR, and 13C NMR spectroscopy, as well as elemental analyses. Their thermal decompositions were investigated by TG-DSC. The densities, combustion heats, and sensitivity properties were tested. Additionally, enthalpies of formation, detonation pressures, detonation velocities, and heats of detonation were calculated. The compounds have potential application in the energetic materials field.

The nitrogen content of tetrazolo[l,5-b][1,2,4]triazine is 68.9%. It has a good application prospect in energetic material field. The synthesis was carried out, and the single crystal was cultivated. The analysis showed that the two rings of tetrazolo[l,5-b][1,2,4]triazine are in the same flat, and the molecular accumulation displayed the net-like structure in the space. The thermal decomposition process was studied. The relationship between weight loss and temperature, and the thermal decomposition temperature were gained from thermogravimetry-differential thermogravimetry and differential scanning calorimetry. These provide the reference for its application in energetic material.