Journal of Power Sources, volume 365, pages 155-161
Pressure-induced stable BeN 4 as a high-energy density material
Publication type: Journal Article
Publication date: 2017-10-01
Journal:
Journal of Power Sources
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor: 9.2
ISSN: 03787753
Physical and Theoretical Chemistry
Electrical and Electronic Engineering
Energy Engineering and Power Technology
Renewable Energy, Sustainability and the Environment
Abstract
Polynitrogens are the ideal rocket fuels or propellants. Due to strong triple N≡N bond in N 2 , the direct polymerization of nitrogen is rather difficult (i.e. extreme high temperature and high pressure). However, the use of nitrides as precursors or the reaction of N 2 with other elements has been proved to be an effective way to obtain polynitrogens. Here, with assistance of the advanced first-principles swarm-intelligence structure searches, we found that P 1 ¯ -BeN 4 , containing infinite zigzag-like polymeric nitrogen chains, can be synthesized by compressing the mixture of Be 3 N 2 and N 2 at 25.4 GPa, which is greatly lower than 110 GPa for synthesizing cubic gauche nitrogen and other polynitrogen compounds (e.g. bulk CNO at 52 GPa and SN 4 at 49 GPa). Its structural stability can be attributed to the coexistence of ionic Be-N and covalent N-N bonds. Intriguingly, this phase has high kinetic stability and remains metastable at ambient pressure. The exceptional properties, including high energy density (3.60 kJ g −1 ), high nitrogen content (86.1%), high dynamical stability, and low polymerization pressure, make P 1 ¯ -structured BeN 4 a promising high energy material. Infinite nitrogen chains in P 1 ¯ -BeN 4 transform to N 10 rings network in P 2 1 / c phase at 115.1 GPa. P 1 ¯ -BeN 4 is metallic, while P 2 1 / c -BeN 4 is an insulator.
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- We do not take into account publications without a DOI.
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Zhang S. et al. Pressure-induced stable BeN 4 as a high-energy density material // Journal of Power Sources. 2017. Vol. 365. pp. 155-161.
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Zhang S., Zhao Z., Liu L., Yang G. Pressure-induced stable BeN 4 as a high-energy density material // Journal of Power Sources. 2017. Vol. 365. pp. 155-161.
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TY - JOUR
DO - 10.1016/j.jpowsour.2017.08.086
UR - https://doi.org/10.1016/j.jpowsour.2017.08.086
TI - Pressure-induced stable BeN 4 as a high-energy density material
T2 - Journal of Power Sources
AU - Zhang, Shou-Tao
AU - Zhao, Ziyuan
AU - Liu, Lulu
AU - Yang, Guochun
PY - 2017
DA - 2017/10/01 00:00:00
PB - Elsevier
SP - 155-161
VL - 365
SN - 0378-7753
ER -
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@article{2017_Zhang,
author = {Shou-Tao Zhang and Ziyuan Zhao and Lulu Liu and Guochun Yang},
title = {Pressure-induced stable BeN 4 as a high-energy density material},
journal = {Journal of Power Sources},
year = {2017},
volume = {365},
publisher = {Elsevier},
month = {oct},
url = {https://doi.org/10.1016/j.jpowsour.2017.08.086},
pages = {155--161},
doi = {10.1016/j.jpowsour.2017.08.086}
}