High energetic polymeric nitrogen sheet confined in a graphene matrix

Area of Science:

• Materials Science
• Chemistry
• Physics

Background:

• Polymeric nitrogen is a promising high-energy-density material (HEDM) with potential applications in energy storage, explosives, and propellants.
• Stabilizing polymeric nitrogen at ambient conditions is a critical challenge for its practical utilization.

Purpose of the Study:

• To design and investigate a novel hybrid structure for stabilizing polymeric nitrogen at ambient conditions.
• To evaluate the energy density, stability, and energy release characteristics of the proposed hybrid material.

Main Methods:

• Utilized *ab initio* molecular dynamics (AIMD) and phonon spectrum calculations to assess structural stability.
• Investigated the electronic interactions and charge transfer between polymeric nitrogen and graphene sheets.
• Analyzed the thermal stability and energy release behavior of the hybrid material.

Main Results:

• A stable three-dimensional crystal structure was proposed, with polymeric nitrogen sheets sandwiched between graphene sheets.
• The hybrid material exhibits a high nitrogen content (up to 53.84%) and an energy density of 5.2 kJ g^-1.
• The material is stable up to 450 K, with a gentle energy release mechanism attributed to weak electrostatic attraction.

Conclusions:

• The graphene-stabilized polymeric nitrogen hybrid material offers a promising route for the controllable capture and application of HEDMs.
• The structure demonstrates high energy density and a desirable, controlled energy release profile.
• This work provides a viable strategy for harnessing the potential of polymeric nitrogen in various technological fields.