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

Discovering stable polymeric nitrogen phases and exploring their properties are crucial for energy storage and conversion, garnering significant attention. In this study, we investigate the formation possibility of a stable compound between Ar and N₂ through ab initio calculations under low-pressure conditions (0-100 GPa). The novel super nitride, Imm2 ArN_10, is designed to demonstrate robust thermodynamic stability under high pressures (91 GPa) and showcase the unique host-guest structure, in which guest atoms (Ar) are trapped inside the host polymeric N₁₀. Significantly, given the weak interaction between Ar and N atoms and a channel parallel to the c-crystallographic axis in ArN₁₀, we propose a novel method to stabilize the previously unknown polymeric nitrogen structure, Imm2-N₁₀, by removing the guest argon atoms from the natural channels of ArN₁₀. Imm2 ArN₁₀ and N₁₀ are thermodynamically and dynamically stable, with energy densities of 9.1 kJ g^-1 and 12.3 kJ g^-1, respectively-more than twice that of TNT. Additionally, ArN₁₀ and N₁₀ stand out as leading green energetic materials, boasting a superior explosion velocity of 17.56 km s^-1 and a detonation pressure of 1712 kbar, surpassing that of TNT. These findings significantly impact on the creation of pure nitrogen frameworks through chemical reactions involving inert elements under high pressure.