Citation: Qiao Chengfang, Lü Lei, Xu Wenfeng, Xia Zhengqiang, Zhou Chunsheng, Chen Sanping, Gao Shengli. Synthesis, Thermal Decomposition Kinetics and Detonation Performance of a Three-Dimensional Solvent-Free Energetic Ag(I)-MOF[J]. Acta Physico-Chimica Sinica, ;2020, 36(6): 190508. doi: 10.3866/PKU.WHXB201905085 shu

Synthesis, Thermal Decomposition Kinetics and Detonation Performance of a Three-Dimensional Solvent-Free Energetic Ag(I)-MOF

1.
Shaanxi Key Laboratory of Comprehensive Utilization of Tailings Resources, College of Chemical Engineering and Modern Materials, Shangluo University, Shangluo 726000, Shaanxi Province, P. R. China
2.
Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education, College of Chemistry and Materials Science, Northwest University, Xi'an 710127, P. R. China
3.
Department of Chemistry and Chemical Engineering, Shaanxi Key Laboratory of Chemical Reaction Engineering, Yan'an University, Yan'an 716000, Shaanxi Province, P. R. China

Corresponding author: Chen Sanping, sanpingchen@126.com
Received Date: 31 May 2019
Revised Date: 27 June 2019
Accepted Date: 27 June 2019
Available Online: 1 June 2019
Fund Project: the National Natural Science Foundation of China 21727805Natural Science Basic Research Program of Shaanxi 2018JM5180the 64th China Postdoctoral Science Foundation Funded Project 2018M643706the National Natural Science Foundation of China 21703135The project was supported by the National Natural Science Foundation of China (21727805, 21673180, 21703135, 21803042), Natural Science Basic Research Program of Shaanxi (2017JZ002, 2018JM5180, 2019JQ-249, 2019JQ-067), the Project of Shaanxi Key Laboratory of Chemical Reaction Engineering (14JS112) and the 64th China Postdoctoral Science Foundation Funded Project (2018M643706)the National Natural Science Foundation of China 21803042Natural Science Basic Research Program of Shaanxi 2019JQ-067the Project of Shaanxi Key Laboratory of Chemical Reaction Engineering 14JS112the National Natural Science Foundation of China 21673180Natural Science Basic Research Program of Shaanxi 2017JZ002Natural Science Basic Research Program of Shaanxi 2019JQ-249

Solvent molecules can significantly reduce the heat of detonation and stability of energetic metal-organic framework (EMOF) materials, and the development of solvent-free EMOFs has become an effective strategy to prepare high-energy density materials. In this study, a solvent-free EMOF, [Ag₂(DTPZ)]_n (1) (N% = 32.58%), was synthesized by reacting a high-energy ligand, 2, 3-di(1H-tetrazol-5-yl)pyrazine (H₂DTPZ), with silver ions under hydrothermal conditions, and it was structurally characterized by elemental analysis, infrared spectroscopy, X-ray diffraction, and thermal analysis. In 1, the DTPZ²⁻ ligands that adopted a highly torsional configuration bridged the Ag⁺ ions in an octadentate coordination mode to form a three-dimensional framework (ρ = 2.812 g∙cm⁻³). The large steric effect and strong coordination ability of DTPZ²⁻ effectively prevented the solvent molecules from binding with the metal centers or occupying the voids of 1. Moreover, the strong π-π stacking interactions [centroid-centroid distance = 0.34461(1) nm] between the tetrazole rings in different DTPZ²⁻ ligands provided a high thermal stability to the framework (T_e = 619.1 K, T_p = 658.7 K). Thermal analysis showed that a one-step rapid weight loss with intense heat release primarily occurred during the decomposition of 1, suggesting potential energetic characteristics. Non-isothermal thermokinetic analyses (based on the Kissinger and Ozawa-Doyle methods) were performed using differential scanning calorimetry to obtain the thermoanalysis kinetic parameters of the thermodecomposition of 1 (E_a = 272.1 kJ·mol⁻¹, E_o = 268.9 kJ·mol⁻¹; lgA =19.67 s⁻¹). The related thermodynamic parameters [enthalpy of activation (ΔH^≠ = 266.9 kJ·mol⁻¹), entropy of activation (ΔS^≠ = 125.4 J·mol⁻¹·K⁻¹), free energy of activation (ΔG^≠ = 188.3 kJ·mol⁻¹)], critical temperature of thermal explosion (T_b = 607.1 K), and self-accelerating decomposition temperature (T_SADT = 595.8 K) of the decomposition reaction were also calculated based on the decomposition peak temperature and extrapolated onset temperature when the heating rate approached zero. The results revealed that 1 featured good thermal safety, and its decomposition was a non-spontaneous entropy-driven process. The standard molar enthalpy for the formation of 1 was calculated to be (2165.99 ± 0.81) kJ·mol⁻¹ based on its constant volume combustion energy determined using a precise rotating oxygen bomb calorimeter. Detonation and safety performance tests revealed that 1 was insensitive to impact and friction, and its heat of detonation (10.15 kJ·g⁻¹) was higher than that of common ammonium nitrate explosives, such as octogen (HMX), hexogene (RDX), and 2, 4, 6-trinitrotoluene (TNT), indicating that 1 is a promising high-energy and insensitive material.
- Energetic metal-organic framework,
- Thermal decomposition kinetics,
- Thermal stability,
- Detonation performance,
- Sensitivity
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