From mono-rings to bridged bi-rings to caged bi-rings: a promising design strategy for all-nitrogen high-energy-density materials N10 and N12

Abstract

The research of all-nitrogen compounds has been always a hot topic in nitrogen chemistry and high-energy-density material communities. Today’s research mainly focuses on acyclic and monocyclic all-nitrogen derivatives, while the...

Theoretical study on N‐oxide pentazolate high‐energy‐density materials: Toward excellent energetic performance and good stability

“…When enduing cyclo-N 5 À with nitroxide coordinate bonds, nine cyclo-N 5 O À salts exhibit high contents of nitrogen and oxygen (82.94% $ 100%), and their oxygen balances (based on CO) all substantially improved. Among them, the OB co of hydroxylammonium salt A1 is 0%, which is equal to high-performance explosive RDX h Lang et al [38] i Shen et al [40] j Lang et al [39] and HMX. Moreover, B1-B3 exhibit very positive oxygen balances, with the values of 18.58%, 18.58%, and 31.37%, respectively.…”

Density functional theory studies on N4 and N8 species: Focusing on various structures and excellent energetic properties

“…In terms of the above issues, all-nitrogen energetic materials have become a research hotspot, which are able to release huge energy by breaking the N-N (159.9 kJ mol −1 ), N = N (418.2 kJ mol −1 ) bonds in structure and forming N≡N (946 kJ mol −1 ) ( Bondarchuk, 2020 ; Lang et al, 2021 ). However, the synthesis of all-nitrogen compounds is very difficult, resulting in extremely slow development.…”

Insights into the energetic performance from structures: a density functional theory study on N6

“…[1][2][3] Poly-nitrogen compounds as a unique branch of energetic materials have been a hot topic, due to the high nitrogen contents and high heats of formation. [4][5][6] These compounds are able to release huge energy from the breaking of the N-N (159.9 kJ mol À1 ) and NQN (418.2 kJ mol À1 ) bonds in the structure and the formation of NRN (946 kJ mol À1 ). 7,8 Until now, the experimental research on poly-nitrogen materials has mostly focused on ionic compounds, such as N 5 + and cyclo-N 5 À derivatives, [9][10][11][12][13] while research studies on covalent compounds N x (2 o x r 60) have been extremely hard and developed slowly.…”

“…1–3 Poly-nitrogen compounds as a unique branch of energetic materials have been a hot topic, due to the high nitrogen contents and high heats of formation. 4–6 These compounds are able to release huge energy from the breaking of the N–N (159.9 kJ mol −1 ) and NN (418.2 kJ mol −1 ) bonds in the structure and the formation of NN (946 kJ mol −1 ). 7,8…”