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

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.