TY - JOUR
T1 - All-nitrogen ion-based compounds as energetic oxidizers
T2 - A theoretical study on [N5+][NO3-], [N5+][N(NO2)2-], [NO2+][N5-] and NO2-N3
AU - Sun, Qi
AU - Wang, Pengcheng
AU - Lin, Qiuhan
AU - Lu, Ming
N1 - Publisher Copyright:
© The Royal Society of Chemistry and the Centre National de la Recherche Scientifique.
PY - 2020/7/14
Y1 - 2020/7/14
N2 - All-nitrogen ions, viz. N3-, N5+, and N5-, are hot pieces to construct high-energy-density materials. However, all reported molecules containing these ions exhibit negative oxygen balance, which means that all those materials cannot serve as energetic oxidizers. Herein, we present optimized structures, thermochemical parameters and energetic properties of four new energetic oxidizers, viz. [N5+][NO3-], [N5+][N(NO2)2-], [NO2+][N5-] and NO2-N3, with very high oxygen balances (27.6-36.4%). Due to the presence of all-nitrogen-pieces, all these compounds exhibit extremely high heats of formation of 4.4-5.4 kJ g-1 (410.2-737.8 kJ mol-1), which cause these oxidizers to exhibit good detonation performance (D: 7818-8873 m s-1; P: 25.6-35.6 GPa). It should be noted that all the oxygen balances, heats of formation, and detonation performances of all these energetic compounds were better than those of the state-of-the-art compounds, such as ammonium dinitramide (ADN). Among them, [NO2+][N5-] exhibited the best overall performance, thus making it to be a promising candidate as an energetic oxidizer.
AB - All-nitrogen ions, viz. N3-, N5+, and N5-, are hot pieces to construct high-energy-density materials. However, all reported molecules containing these ions exhibit negative oxygen balance, which means that all those materials cannot serve as energetic oxidizers. Herein, we present optimized structures, thermochemical parameters and energetic properties of four new energetic oxidizers, viz. [N5+][NO3-], [N5+][N(NO2)2-], [NO2+][N5-] and NO2-N3, with very high oxygen balances (27.6-36.4%). Due to the presence of all-nitrogen-pieces, all these compounds exhibit extremely high heats of formation of 4.4-5.4 kJ g-1 (410.2-737.8 kJ mol-1), which cause these oxidizers to exhibit good detonation performance (D: 7818-8873 m s-1; P: 25.6-35.6 GPa). It should be noted that all the oxygen balances, heats of formation, and detonation performances of all these energetic compounds were better than those of the state-of-the-art compounds, such as ammonium dinitramide (ADN). Among them, [NO2+][N5-] exhibited the best overall performance, thus making it to be a promising candidate as an energetic oxidizer.
UR - http://www.scopus.com/inward/record.url?scp=85087787667&partnerID=8YFLogxK
U2 - 10.1039/d0nj01441a
DO - 10.1039/d0nj01441a
M3 - Article
AN - SCOPUS:85087787667
SN - 1144-0546
VL - 44
SP - 11188
EP - 11195
JO - New Journal of Chemistry
JF - New Journal of Chemistry
IS - 26
ER -