Preparation, characterization, and ignition properties of novel perovskite energetic materials: The PANs-2 series

• Three new PEMs (PANs-2) were synthesized via an environmentally friendly method • PANs-2 have higher detonation velocities (8.14, 7.20, and 7.50 km/s) than TNT (6.92 km/s). • Under ∼5000W microwave, PANs-2 are initiated, but explosives like TNT, RDX and CL-20 are not. Molecular perovskite energetic materials (PEMs), as a novel category of molecular assembly-based energetic materials, exhibit promising potential in the energetic materials field. In this work, three new PEMs with the general formula A[K(NO 3 ) 3 ] (A = H 2 PIP 2+ , MeH 2 PIP 2+ , 1,4-H 2 diazepane 2+ ) named PAN-2, PAN-M2 and PAN-H2 (collectively called PANs-2) were synthesized via an environmentally friendly method. These compounds were prepared using a modular assembly strategy, where K⁺ cations (B-site) and oxidizing NO₃⁻ anions (X-site) formed the bridging framework, while the A-site was filled with different organic fuel cations. The PANs-2 compounds, composed of carbon (C), hydrogen (H), nitrogen (N), oxygen (O), and potassium (K), are free of highly polluting sulfur (S), chlorine (Cl) and toxic heavy metals, thereby rendering them relatively environmentally friendly energetic materials. The detonation velocity (D) of energetic materials shows wave speed and energy release rate; detonation pressure (P) indicates instant destructive force; heat of detonation (Q) reflects energy release per unit mass; specific impulse (Isp) measures propellant efficiency. Together, they characterize energetic performance and work capacity of energetic materials. The calculated D of PAN-2, PAN-M2 and PAN-H2 are 8.14, 7.20 and 7.50 km·s⁻¹, respectively, all surpassing the detonation velocity of 6.92 km·s⁻¹ for the traditional energetic material trinitrotoluene (TNT). The calculated Isp values of PAN-2, PAN-M2, and PAN-H2 are 240.32, 182.88, and 180.17 s, respectively, all surpassing the Isp of 157 s for the conventional propellant ammonium perchlorate (AP), indicating their potential in the field of propellants. The modulation mechanism of the A-site cation on PEMs properties was mainly attributed to the effects of enthalpy of formation and density. All three PANs-2 compounds exhibit low microwave ignition thresholds and rapid reaction characteristics under microwave irradiation, with microwave initiation time below 4 ms. This work expands the application prospects of molecular perovskites in ignition compositions and offers a systematic theoretical basis and experimental paradigm for the future molecular design and performance optimization of PEMs.