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

Yinwei Li (), Xiaolei Feng, Hanyu Liu (), Jian Hao, Simon A. T. Redfern (), Weiwei Lei, Dan Liu and Yanming Ma
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Yinwei Li: Jiangsu Normal University
Xiaolei Feng: Jilin University
Hanyu Liu: Carnegie Institution of Washington
Jian Hao: Jiangsu Normal University
Simon A. T. Redfern: University of Cambridge
Weiwei Lei: Deakin University
Dan Liu: Deakin University
Yanming Ma: Jilin University

Nature Communications, 2018, vol. 9, issue 1, 1-7

Abstract: Abstract 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.

Date: 2018
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DOI: 10.1038/s41467-018-03200-4

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