Properties and Promise of Catenated Nitrogen Systems As High-Energy-Density Materials

Chemical Reviews, Год журнала: 2020, Номер 120(12), С. 5682 - 5744

Опубликована: Июнь 16, 2020

The properties of catenated nitrogen molecules, molecules containing internal chains bonded atoms, is fundamental scientific interest in chemical structure and bonding, as uniquely situated the periodic table to form kinetically stable compounds often with chemically N–N bonds but which are thermodynamically unstable that formation multiply N2 usually preferable. This unique placement makes for development high-energy-density materials, including explosives defense construction purposes, well propellants missile propulsion space exploration. review, designed a audience, describes foundational subjects, methods, metrics relevant energetic materials community provides an overview important classes ranging from theoretical investigation hypothetical practical application real-world materials. review intended provide detailed insight into synthesis decomposition such knowledge science new most chemists.

Язык: Английский

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The reductive coupling of dinitrogen

Science, Год журнала: 2019, Номер 363(6433), С. 1329 - 1332

Опубликована: Март 21, 2019

The coupling of two or more molecules dinitrogen (N2) occurs naturally under the radiative conditions present in ionosphere and may be achieved synthetically ultrahigh pressure plasma conditions. However, comparatively low N-N single-bond enthalpy generally renders catenation strongly triple-bonded N2 diatomic unfavorable decomposition nitrogen chains a common reaction motif. Here, we report surprising organoboron-mediated near-ambient to form complex which [N4]2- chain bridges boron centers. entails reductive hypovalent-boron-bound units single step. Both this derivative protonated at both ends were characterized crystallographically.

Язык: Английский

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A series of energetic cyclo-pentazolate salts: rapid synthesis, characterization, and promising performance

Journal of Materials Chemistry A, Год журнала: 2019, Номер 7(20), С. 12468 - 12479

Опубликована: Янв. 1, 2019

A family of cyclo-pentazolate anion-based energetic salts was designed and synthesized by a rapid method, these were evaluated as potential next generation materials.

Язык: Английский

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Pyrazol-triazole energetic hybrid with high thermal stability and decreased sensitivity: facile synthesis, characterization and promising performance

Chemical Engineering Journal, Год журнала: 2019, Номер 379, С. 122331 - 122331

Опубликована: Июль 30, 2019

Язык: Английский

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Predictions on High-Power Trivalent Metal Pentazolate Salts

The Journal of Physical Chemistry Letters, Год журнала: 2019, Номер 10(20), С. 6166 - 6173

Опубликована: Сен. 27, 2019

High-energy-density materials (HEDMs) have been intensively studied for their significance in fundamental sciences and practical applications. Here, using the molecular crystal structure search method based on first-principles calculations, we predicted a series of metastable energetic trivalent metal pentazolate salts MN15 (M= Al, Ga, Sc, Y). These compounds high energy densities, with highest nitrogen content among nitrides so far. Pentazolate N5- molecules stack up face-to-face form wave-like patterns C2221 Cc symmetries. The strong covalent bonding very weak noncovalent interactions nonbonded overlaps coexist these ionic-like structures. We find structures are mechanically stable to temperature (∼1000 K) ambient pressure. More importantly, detonation pressure (∼80 GPa) velocity (∼12 km/s). Their pressures exceeding that TNT HMX make them good candidates high-brisance green materials.

Язык: Английский

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Metal-Free Molecular Perovskite High-Energetic Materials

Crystal Growth & Design, Год журнала: 2020, Номер 20(3), С. 1891 - 1897

Опубликована: Фев. 12, 2020

Metal-free energetic materials generally have the advantages of high gas yield and metal-free residue after combustion or explosion, enabling them to be widely used as explosives propellant components. As part a series our investigations on ABX3 molecular perovskite high-energetic materials, here we report five new members, (H2A)[NH4(ClO4)3], by using different organic cations H2A2+, i.e., 1-hydroxy-1,4-diazabicyclo[2.2.2]octane-1,4-diium for DAP-O4, piperazine-1,4-diium PAP-4, 1-methyl-piperazine-1,4-diium PAP-M4, homopiperazine-1,4-diium PAP-H4, 1-methyl-1,4-diazabicyclo-[2.2.2]octane-1,4-diium DAP-M4, respectively. Together with previously reported member, (H2dabco)[NH4(ClO4)3] (DAP-4, H2dabco2+ = 1,4-diazabicyclo[2.2.2]octane-1,4-diium), these six provide nice instances fine-tune oxygen balance, crystal density, thermal stability, detonation performance, changing A-site solely. The density functional theory (DFT) calculations Kamlet–Jacob (K–J) equation suggested that improving balance while keeping spherical shape match anionic cage in facilitates obtaining better providing an important clue designing advanced practicable materials. It is worth noting three compounds (PAP-4, DAP-O4) are expected exceed performances RDX both explosive propellant, which DAP-O4 has highest heat (6.21 kJ mol–1), velocity (8.900 km s–1), pressure (35.7 GPa), well higher specific impulse value (262 s).

Язык: Английский

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C(sp3) atoms as tetrel bond donors: A crystallographic survey

Coordination Chemistry Reviews, Год журнала: 2020, Номер 413, С. 213265 - 213265

Опубликована: Март 10, 2020

Язык: Английский

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Construction of an Unusual Two-Dimensional Layered Structure for Fused-Ring Energetic Materials with High Energy and Good Stability

Engineering, Год журнала: 2020, Номер 6(9), С. 1006 - 1012

Опубликована: Июнь 10, 2020

The creation of high-performance energetic materials with good mechanical sensitivities has been a great challenge over the past decades, since such have huge amounts energy and are thus essentially unstable. Here, we report on promising fused-ring material an unusual two-dimensional (2D) structure, 4-nitro-7-azido-pyrazol-[3,4-d]-1,2,3-triazine-2-oxide (NAPTO), whose unique 2D structure confirmed by single-crystal X-ray diffraction. Experimental studies show that this novel compound remarkably high (detonation velocity D = 9.12 km·s−1; detonation pressure P 35.1 GPa), excellent toward external stimuli (impact sensitivity IS 18 J; friction FS 325 N; electrostatic discharge EDS 0.32 J) thermal decomposition temperature (203.2 °C), possessing dual advantages low sensitivities. To our knowledge, NAPTO is first layered crystal stacking. stabilization mechanism were investigated using molecular simulations, theoretical calculation results demonstrate ultraflat can buffer more effectively than other structures converting acting into layer sliding compression. Our study reveals promise for creating advanced materials.

Язык: Английский

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Metal-Free Hexagonal Perovskite High-Energetic Materials with NH3OH+/NH2NH3+ as B-Site Cations

Engineering, Год журнала: 2020, Номер 6(9), С. 1013 - 1018

Опубликована: Июль 16, 2020

Designing and synthesizing more advanced high-energetic materials for practical use via a simple synthetic route are two of the most important issues development energetic materials. Through an elaborate design rationally selected molecular components, new metal-free hexagonal perovskite compounds, which named as DAP-6 DAP-7 with general formula (H2dabco)B(ClO4)3 (H2dabco2+ = 1,4-diazabicyclo[2.2.2]octane-1,4-diium), were fabricated easily scaled-up using NH3OH+ NH2NH3+ B-site cations, respectively. Compared their NH4+ analog ((H2dabco)(NH4)(ClO4)3; DAP-4), has cubic structure, have higher crystal densities enthalpies formation, thus exhibiting calculated detonation performances. Specifically, ultrahigh thermal stability (decomposition temperatures (Td) 375.3 °C), high velocity (D 8.883 km·s−1), pressure (P 35.8 GPa); therefore, it exhibits potential heat-resistant explosive. Similarly, (Td 245.9 °C) excellent performance 9.123 km·s−1, P 38.1 GPa). Nevertheless, also possesses remarkably heat (Q 6.35 kJ·g−1) specific impulse (Isp 265.3 s), is superior to that hexanitrohexaazaisowurtzitane (CL-20; Q 6.23 kJ·g−1, Isp 264.8 s). Thus, can serve promising high-performance material use.

Язык: Английский

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Review of the decomposition and energy release mechanisms of novel energetic materials

Chemical Engineering Journal, Год журнала: 2024, Номер 483, С. 149202 - 149202

Опубликована: Янв. 29, 2024

Язык: Английский

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