Comparative Thermal Research on Energetic Molecular Perovskite Structures

Molecular perovskites are promising practicable energetic materials with easy access and outstanding performances. Herein, we reported the first comparative thermal research on energetic molecular perovskite structures of (C6H14N2)[NH4(ClO4)(3)], (C6H14N2)[Na(ClO4)(3)], and (C6H14ON2)[NH4(ClO4)(3)] through both calculation and experimental methods with different heating rates such as 2, 5, 10, and 20 degrees C/min. The peak temperature of thermal decompositions of (C6H14ON2)[NH4(ClO4)(3)] and (C6H14N2) [Na(ClO4)(3)] were 384 and 354 degrees C at the heating rate of 10 degrees C/min, which are lower than that of (C6H14N2)[NH4(ClO4)(3)] (401 degrees C). The choice of organic component with larger molecular volume, as well as the replacement of ammonium cation by alkali cation weakened the cubic cage skeletons; meanwhile, corresponding kinetic parameters were calculated with thermokinetics software. The synergistic catalysis thermal decomposition mechanisms of the molecular perovskites were also investigated based on condensed-phase thermolysis/Fourier-transform infrared spectroscopy method and DSC-TG-FTIR-MS quadruple technology at different temperatures.

Automated summary

This study conducted a comparative thermal research on molecular perovskite structures and investigated the factors influencing their thermal decomposition. The results showed that the choice of organic component and the substitution of cations can affect the stability and decomposition temperature of molecular perovskites. Furthermore, the kinetic parameters and synergistic catalysis mechanism of perovskite decomposition were studied using experimental and computational methods.