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Route to high-energy density polymeric nitrogen t-N via He-N compounds

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Version 2 2024-06-03, 06:32
Version 1 2018-07-12, 15:58
journal contribution
posted on 2024-06-18, 07:14 authored by Y Li, X Feng, H Liu, J Hao, SAT Redfern, Weiwei LeiWeiwei Lei, Dan Liu, Y Ma
Polymeric nitrogen, stabilized by compressing pure molecular nitrogen, has yet to be recovered to ambient conditions, precluding its application as a high-energy density material. Here we suggest a route for synthesis of a tetragonal polymeric nitrogen, denoted t-N, via He-N compounds at high pressures. Using first-principles calculations with structure searching, we predict a class of nitrides with stoichiometry HeN4 that are energetically stable (relative to a mixture of solid He and N2) above 8.5 GPa. At high pressure, HeN4 comprises a polymeric channel-like nitrogen framework filled with linearly arranged helium atoms. The nitrogen framework persists to ambient pressure on decompression after removal of helium, forming pure polymeric nitrogen, t-N. t-N is dynamically and mechanically stable at ambient pressure with an estimated energy density of ~11.31 kJ/g, marking it out as a remarkable high-energy density material. This expands the known polymeric forms of nitrogen and indicates a route to its synthesis.

History

Journal

Nature Communications

Volume

9

Article number

ARTN 722

Location

England

ISSN

2041-1723

eISSN

2041-1723

Language

English

Publication classification

C1 Refereed article in a scholarly journal

Copyright notice

2018, The Authors

Issue

1

Publisher

NATURE RESEARCH