A new N-functionalized strategy of nitrogen heterocycles was utilized for the synthesis of nitroazole-based energetic materials, giving rise to a new family of highly dense and oxygen-rich energetic materials. They were characterized by IR spectroscopy, NMR spectroscopy, elemental analysis, DSC, and X-ray diffraction. These new molecules exhibit high densities, moderate to good thermal stabilities, acceptable impact and friction sensitivities, and excellent detonation properties, which suggest potential applications as energetic materials or oxidizers. Interestingly, among tetrazole-based CHNO energetic materials compound 5 has the highest measured density of 1.97 g cm⁻³ to date. 5c is the first and the only heterocyclic CHNO energetic salt with a positive OB until now. Compounds 5 and 6 exhibit excellent detonation properties (38.5 GPa, 9.22 km s⁻¹; 37.0 GPa, 9.05 km s⁻¹), comparable to the highly explosive HMX. With high OB, the specific impulses of 5, 5b, 5c, and 6c are superior to those of AP and ADN as neat compounds, and the ratio of oxidizer/aluminium/PBAN (%) is 80 : 20 : 0 or 80 : 13 : 7. Furthermore, computational results, BDEs, Mulliken charges and Wiberg bond orders also support the superior qualities of the newly prepared compounds and the design strategy.

Fe-BTC effectively enhances the thermal decomposition of AP and improves the combustion properties of BAMO–THF propellant with AP as the oxidizer.

Energetic salts based on 4,4′-oxybis[3,3′-(1H-5-tetrazol)]furazan were readily synthesized and fully characterized by NMR (¹H, ¹³C), IR spectroscopy, elemental analysis, and differential scanning calorimetry (DSC). Bis(guanidinium) (6), bis(aminoguanidinium) (7), bis(diaminoguanidinium) (8) salts and carbonic dihydrazidinium(HBTFOF)₂ (13) were further confirmed by single-crystal X-ray diffraction. All the salts exhibit excellent thermal stabilities with decomposition temperatures over the range 212–289 °C. The densities of the energetic salts ranged between 1.64 and 1.86 g cm⁻³. The detonation pressures and velocities were calculated to be between 19.7 and 30.8 GPa and 7266–8624 m s⁻¹, respectively. Impact sensitivities were found to be in the range 5–36 J. The relationship between salt structure and thermal stability was studied by NBO analysis for compounds 6, 7, and 8.

Manipulating the thermal decomposition behavior of energetic materials is the key to further pushing the combustion performance of solid rocket propellants. Herein, atomically dispersed Pb single atoms on polydopamine (PDA‐Pb) are demonstrated, which display unprecedented catalytic activity toward the thermal decomposition of cyclotrimethylenetrinitramine (RDX). Impressively, RDX‐based propellants with the addition of PDA‐Pb catalyst exhibit substantially enhanced burning rates (14.98 mm s⁻¹ at 2 MPa), which is 4.8 times faster than that without PDA‐Pb and represents the best catalytic performance among Pb‐based catalysts. Moreover, it also possesses low‐pressure exponents in broad pressure ranges, which can enable more stable and safer combustion in solid rocket engines. Theoretical calculation unravels the efficient catalytic activity is stemmed from the enhanced interfacial electronic coupling between RDX and PDA‐Pb via orbital level engineering. More importantly, PDA‐Pb also presents similar catalytic behavior toward the decomposition of nitrocellulose, suggesting its broad catalytic generality. This work can open up new opportunities in the field of energetic compound combustion by exploring Pb‐based single atom catalysts and beyond.

RGO–Fe₂O₃ composites were fabricated using different solvents via a solvothermal method, and used for thermal decomposition of ammonium perchlorate (AP).