Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms

Density functional theory studies of effects of boron replacement on the structure and property of RDX and HMX

“…And the OB and HOF values would further increase and decrease with the increment of the amount of boron atoms, respectively. The negative effect of boron atoms on the HOF was also found in the previous study about the boron-replaced N 4 C 2 isomers [4] and CL-20 compounds [5] but just the opposite to that of the boron-replaced 1,1-diamino-2,2-dinitroethene (FOX-7), [3] while the positive effect of boron atoms on the OB was observed on the boron replaced FOX-7 [3] also. As a result, after the boron replacement, some designed molecules for high-energy compounds, indicating their combustion would be relatively complete and release heat as large as possible when detonated.…”

“…[1] The detonation velocity (D) and detonation pressure (P) of ammonia-(dinitramido)boranes were predicted to close that of one common high-energy compound pentaerythtritol tetranitrate and much better than that of trinitrotoluene. Some other boronbased energetic compounds including (E)-1,2-diamino-1,2-dinitrodiboron, [3] open-chain N 4 B 2 isomers [4] and nitrosubstituted BN-cage molecules B 6 N 6 H 6n (NO 2 ) n (n = 1-6) [5] were designed theoretically and they were estimated to have good detonation performance, good thermal stability, or low sensitivity. For instance, the calculated results show that two compounds in the series of B 6 N 6 H 6n (NO 2 ) n (n = 1-6) even have higher energy property and lower sensitivity than one famous energetic compound 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazatetracyclo[5.5.0.0.0]dodecane .…”

Structures, Stability, and Decomposition Dynamics of the Polynitrogen Molecule N5+B(N3)4– and Its Dimer [N5+]2[B(N3)4–]2

“…This is due to their unique and yet unknown chemistry, and due to their tendency to decompose exothermically into N 2 molecules, which implies a potential usage as high-energy-density materials (HEDM). − Efforts in this field are directed mainly at searching for new polynitrogen molecules and materials, − as well as finding methods for stabilizing them. − Although remarkable progress was made, the field is still in its infancy, as new and surprising results concerning the existence of new and stable polynitrogen species appear frequently in the literature. Consequently, there is a growing motivation for computational work aimed at understanding the molecular level structure of these materials, as well as predicting new materials from first principles. − …”