Open Access
ACS Omega, volume 5, issue 11, pages 6221-6227
Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect
2
Publication type: Journal Article
Publication date: 2020-03-13
General Chemistry
General Chemical Engineering
Abstract
A series of excellent works have demonstrated that high-nitrogen-content metal pentazolate (cyclo-N5-) compounds could be stabilized by high pressure. However, under ambient conditions, low stability precludes their synthesis and application in the field of high-energy-density material. In this work, by using a constrained structure search method, we predicted two new structures as P212121-CuN5 and P21/c-CuN5 containing cyclo-N5- with strong N-N and Cu-N bonds. In both structures, cyclo-N5- form four coordination with the Cu+ ligand, which increases the structural stability by lowering the disturbance to the aromaticity of cyclo-N5-. The calculated results show that the P212121-CuN5 and P21/c-CuN5 structures exhibit high dynamic and thermal stability up to 400 K, indicating that they can be stabilized under ambient conditions. The decomposing energy of P212121-CuN5 and P21/c-CuN5 can reach up to 2.40 and 2.42 kJ/g, respectively. Strikingly, the detonation velocity and the pressure of P212121-CuN5 is predicted to be up to 10.42 km/s and 617.46 kbar, respectively, indicating that they are promising high-energy candidates in the field of explosive combustion.
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Yi W. C. et al. Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect // ACS Omega. 2020. Vol. 5. No. 11. pp. 6221-6227.
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Yi W. C., Zhao K., Wang Z., Yang B., Liu Z., Liu X. Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect // ACS Omega. 2020. Vol. 5. No. 11. pp. 6221-6227.
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TY - JOUR
DO - 10.1021/acsomega.0c00634
UR - https://doi.org/10.1021/acsomega.0c00634
TI - Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect
T2 - ACS Omega
AU - Zhao, Kefan
AU - Wang, Zhixiu
AU - Yang, Bingchao
AU - Yi, Wen Cai
AU - Liu, Xiaobing
AU - Liu, Zhen
PY - 2020
DA - 2020/03/13 00:00:00
PB - American Chemical Society (ACS)
SP - 6221-6227
IS - 11
VL - 5
SN - 2470-1343
SN - 2470-1343
ER -
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@article{2020_Yi,
author = {Kefan Zhao and Zhixiu Wang and Bingchao Yang and Wen Cai Yi and Xiaobing Liu and Zhen Liu},
title = {Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect},
journal = {ACS Omega},
year = {2020},
volume = {5},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/acsomega.0c00634},
number = {11},
pages = {6221--6227},
doi = {10.1021/acsomega.0c00634}
}
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Yi, Wen Cai, et al. “Stabilization of the High-Energy-Density CuN5 Salts under Ambient Conditions by a Ligand Effect.” ACS Omega, vol. 5, no. 11, Mar. 2020, pp. 6221-6227. https://doi.org/10.1021/acsomega.0c00634.