Ti(N5)4 as a Potential Nitrogen-Rich Stable High-Energy Density Material

Area of Science:

• Computational chemistry
• Materials science
• Inorganic chemistry

Background:

• Nitrogen-rich compounds are of interest for high-energy density materials (HEDMs).
• The stability and properties of metal azido complexes are crucial for their application.

Purpose of the Study:

• To theoretically investigate the molecular structures and kinetic stabilities of M(N5)3 (M = Sc, Y) and M(N5)4 (M = Ti, Zr, Hf) complexes.
• To identify potential candidates for novel high-energy density materials.

Main Methods:

• Density Functional Theory (DFT) calculations were employed to study molecular structures and energies.
• Ab initio molecular dynamics simulations were used to explore dissociation pathways.

Main Results:

• All studied M(N5)n complexes demonstrated kinetic stability with barriers exceeding 13 kcal/mol.
• Titanium(IV) pentanitride (Ti(N5)4) exhibited exceptional thermodynamic stability with a dissociation energy of 173.0 kcal/mol.
• Ti(N5)4 possesses a high nitrogen content (85% by weight) and a high nitrogen-to-metal ratio (20:1).

Conclusions:

• Ti(N5)4 is a theoretically stable compound with properties suitable for a nitrogen-rich high-energy density material (HEDM).
• Dissociation mechanisms involve intricate bonding rearrangements prior to decomposition, as revealed by molecular dynamics simulations.