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Deriving High-Energy-Density Polymeric Nitrogen N10 from the Host-Guest ArN10 Compound.

Lulu Liu1,2, Jiacheng Qi1, Dinghui Wang3

  • 1School of Electronic Engineering, Nanjing Xiaozhuang University, Nanjing 211171, China.

Nanomaterials (Basel, Switzerland)
|February 13, 2025
PubMed
Summary
This summary is machine-generated.

Researchers discovered a new stable polymeric nitrogen structure, Imm2-N10, by using argon as a template. This novel material exhibits high energy density and explosion velocity, making it a promising green energetic material.

Keywords:
first-principles calculationshigh-energy-density materialspolymeric nitrogen N10robust stability

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Energetic Materials

Background:

  • Discovering stable polymeric nitrogen phases is critical for advancements in energy storage and conversion.
  • High-pressure synthesis and theoretical studies are key to exploring novel nitrogen allotropes.

Purpose of the Study:

  • To investigate the formation of a stable compound between argon (Ar) and nitrogen (N2) using ab initio calculations.
  • To design and stabilize a novel polymeric nitrogen structure (Imm2-N10) for potential applications.

Main Methods:

  • Ab initio calculations were employed to explore the stability of Ar-N compounds under pressures up to 100 GPa.
  • A host-guest structure (Imm2 ArN10) was designed, and a method to stabilize pure polymeric nitrogen (Imm2-N10) by removing guest atoms was proposed.

Main Results:

  • A novel super nitride, Imm2 ArN10, was identified, exhibiting thermodynamic stability at 91 GPa with a unique host-guest structure.
  • The derived polymeric nitrogen structure, Imm2-N10, and Imm2 ArN10 are thermodynamically and dynamically stable.
  • Both materials show high energy densities (9.1–12.3 kJ g⁻¹) and superior explosion velocity (17.56 km s⁻¹) and detonation pressure (1712 kbar) compared to TNT.

Conclusions:

  • The study successfully demonstrated the stabilization of a novel polymeric nitrogen structure (Imm2-N10) using inert elements under high pressure.
  • Imm2 ArN10 and Imm2-N10 represent promising candidates for next-generation green energetic materials.
  • These findings open new avenues for creating pure nitrogen frameworks through high-pressure chemistry involving inert elements.