Sodium Pentazolate: a Nitrogen Rich High Energy Density Material

Brad A. Steele; Ivan I. Oleynik

doi:10.1016/j.cplett.2015.11.008

Sodium Pentazolate: a Nitrogen Rich High Energy Density Material

Materials Science 2016-01-20 v1

Authors: Brad A. Steele , Ivan I. Oleynik

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Abstract

Sodium pentazolates NaN5 andNa2N5, new high energy density materials, are discovered during first principles crystal structure search for the compounds of varying amounts of elemental sodium and nitrogen. The pentazole anion N5- is stabilized in the condensed phase by sodium Na+ cations at pressures exceeding 20 GPa, and becomes metastable upon release of pressure. The sodium azide (NaN3) precursor is predicted to undergo a chemical transformation above 50 GPa into sodium pentazolates NaN5 and Na2N5. The calculated Raman spectrum of NaN5 is in agreement with the experimental Raman spectrum of a previously unidentified substance appearing upon compression and heating of NaN3.

Keywords

hydrogen storage and hydrides photocatalysis electronic structure of materials

Cite

@article{arxiv.1511.01879,
  title  = {Sodium Pentazolate: a Nitrogen Rich High Energy Density Material},
  author = {Brad A. Steele and Ivan I. Oleynik},
  journal= {arXiv preprint arXiv:1511.01879},
  year   = {2016}
}

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