Thermal decomposition of ammonium perchlorate-based molecular perovskite from TG-DSC-FTIR-MS and <i>ab initio</i> molecular dynamics

Zhai, Pengfei; Shi, Chengying; Zhao, Siwei; Liu, Wenbin; Wang, Wenxin; Yao, Lina

doi:10.1039/d0ra10559g

Cited by 29 publications

(10 citation statements)

References 39 publications

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“…A highly similar endothermic process was observed in the DSC curve of (C6H14N2)[Na(ClO4)3], and more interestingly, no similar endothermic process was observed in the DSC curve of (C6H14ON2)[NH4(ClO4)3] (Figure 2a). Similar endothermic peaks in DSC curves were also proved in explorations of two molecular perovskites with H2DABCO 2+ as the organic cation [19,20]. Clearly, the endothermic process has close relationship with A-site cations.…”

Section: Resultssupporting

confidence: 70%

Comparative Thermal Research on Energetic Molecular Perovskite Structures

Zhou

Zhang²,

Chen³

et al. 2022

Molecules

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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 °C/min. The peak temperature of thermal decompositions of (C6H14ON2)[NH4(ClO4)3] and (C6H14N2) [Na(ClO4)3] were 384 and 354 °C at the heating rate of 10 °C/min, which are lower than that of (C6H14N2)[NH4(ClO4)3] (401 °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.

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Section: Resultssupporting

confidence: 70%

Comparative Thermal Research on Energetic Molecular Perovskite Structures

Zhou

Zhang²,

Chen³

et al. 2022

Molecules

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“…À . As described in Figure 1, a very small endothermic peak of DAP-4 appears at 274.9 °C, indicating that a slight transformation of the crystal phase occurs, which is consistent with the endothermic phase transformation of AP at 244.5 °C [10,12,37]. When the temperature is below 336.8 °C, no significant exothermic and thermogravimetric loss were detected, meaning that there is no significant interaction between the fuel and the oxidizing components.…”

Section: Thermal Decomposition Mechanism Of Dap-4supporting

confidence: 78%

“…À degradation [10]. Cao et al reported that the thermal decomposition temperature of DAP-4 crystal material was significantly decreased after micro-nanocrystalization [11].…”

Section: Introductionmentioning

confidence: 99%

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Thermal Decomposition Mechanism of Molecular Perovskite Energetic Material (C₆NH₁₄)(NH₄)(ClO₄)₃(DAP‐4)

feng¹,

Zhang²,

Xue³

et al. 2022

Propellants Explo Pyrotec

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The recently developed ammonium perchloratebased molecular perovskite has been demonstrated to exhibit excellent comprehensive performance as an energetic material. This ABX 3 -type molecular perovskite energetic material consists of a high symmetry ternary structure framework stabilized through ionic bonds. In this work, the thermal decomposition mechanism of (C 6 NH 14 )(NH 4 )(ClO 4 ) 3 (DAP-4) was extrapolated by analyzing its thermal decomposition characteristics, gas products, kinetic parameters, and condensed phase change results along with temperature-varying, with the help of DSC-TG-MS-FTIR and in-situ FTIR experiment. The results show that a rapid reaction occurs once the decomposition of DAP-4 starts at 383.7 °C, with the maximum thermal weight loss rate reaches 97.4 %. By using Kissinger's and Ozawa's method, the calculated activation energy of thermal decomposition of DAP-4 was estimated to be 124.3 kJ/mol and 128.6 kJ/mol, respectively, demonstrating good reliability of our results. The gas products during the thermal decomposition were found mainly include NH 3 , H 2 O, HNCO, HCN, CO, HCl, and CO 2 . The decomposition process of DAP-4 contains three stages. The first stage involves crystal form changes and H + transfer of DPA-4, followed by the collapse of the cage skeleton in the second stage. The third stage mainly involves a rapid redox reaction at high temperatures to generate great heat.

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“…The thermal decomposition of ammonium perchlorate-based molecular perovskite was studied by simultaneous coupling of FTIR-MS simultaneous evolved gas analysis [ 290 ].…”

Section: Applications To Explosives and Propellantsmentioning

confidence: 99%

On-Line Thermally Induced Evolved Gas Analysis: An Update—Part 1: EGA-MS

et al. 2022

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Advances in on-line thermally induced evolved gas analysis (OLTI-EGA) have been systematically reported by our group to update their applications in several different fields and to provide useful starting references. The importance of an accurate interpretation of the thermally-induced reaction mechanism which involves the formation of gaseous species is necessary to obtain the characterization of the evolved products. In this review, applications of Evolved Gas Analysis (EGA) performed by on-line coupling heating devices to mass spectrometry (EGA-MS), are reported. Reported references clearly demonstrate that the characterization of the nature of volatile products released by a substance subjected to a controlled temperature program allows us to prove a supposed reaction or composition, either under isothermal or under heating conditions. Selected 2019, 2020, and 2021 references are collected and briefly described in this review.

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Thermal decomposition of ammonium perchlorate-based molecular perovskite from TG-DSC-FTIR-MS and ab initio molecular dynamics

Abstract: Organic components realize a more efficient autocatalytic chain propagation for degradation of ClO4− in the thermal decomposition process of DAP.

Cited by 29 publications

References 39 publications

Comparative Thermal Research on Energetic Molecular Perovskite Structures

Comparative Thermal Research on Energetic Molecular Perovskite Structures

Thermal Decomposition Mechanism of Molecular Perovskite Energetic Material (C₆NH₁₄)(NH₄)(ClO₄)₃(DAP‐4)

On-Line Thermally Induced Evolved Gas Analysis: An Update—Part 1: EGA-MS

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Thermal decomposition of ammonium perchlorate-based molecular perovskite from TG-DSC-FTIR-MS and ab initio molecular dynamics

Abstract: Organic components realize a more efficient autocatalytic chain propagation for degradation of ClO4− in the thermal decomposition process of DAP.

Cited by 29 publications

References 39 publications

Comparative Thermal Research on Energetic Molecular Perovskite Structures

Comparative Thermal Research on Energetic Molecular Perovskite Structures

Thermal Decomposition Mechanism of Molecular Perovskite Energetic Material (C6NH14)(NH4)(ClO4)3(DAP‐4)

On-Line Thermally Induced Evolved Gas Analysis: An Update—Part 1: EGA-MS

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Thermal Decomposition Mechanism of Molecular Perovskite Energetic Material (C₆NH₁₄)(NH₄)(ClO₄)₃(DAP‐4)