Nanoscale High Energetic Materials: A Polymeric Nitrogen ChainN8Confined inside a Carbon Nanotube

Abstract

We present a theoretical study of a new hybrid material, nanostructured polymeric nitrogen, where a polymeric nitrogen chain is encapsulated in a carbon nanotube. The electronic and structural properties of the new system are studied by means of ab initio electronic structure and molecular dynamics calculations. Finite temperature simulations demonstrate the stability of this nitrogen phase at ambient pressure and room temperature using carbon nanotube confinement. This nanostructured confinement may open a new path towards stabilizing polynitrogen or polymeric nitrogen at ambient conditions.

Highly energetic compositions based on functionalized carbon nanomaterials

“…If proven experimentally viable, it may open a new path towards stabilization of polynitrogen or polymeric nitrogen compounds under ambient conditions. 316, 317 An energy barrier of 1.07 eV was found for the formation of N 8 / CNT (5,5) from N 2 /CNT (5,5), while the dissociation barrier was 0.2 eV. Reaction pathway snapshots have shown that the transition state is composed of N 2 and N 6 inside a CNT (5,5).…”

“…This inclusion process stabilizes the highly energetic polynitrogen chain, which is unstable under ambient conditions. 237 This approach helps in the utilization of highly unstable EMs.…”

N8− Polynitrogen Stabilized on Multi‐Wall Carbon Nanotubes for Oxygen‐Reduction Reactions at Ambient Conditions

“…[2] Density functional theory (DFT) has been used to show that a N 8 single zigzag chain of nitrogen atoms is stable inside carbon nanotubes and between sheets of graphene. [3] A novel approach to the isolation of a polynitrogen phase that would be stable at ambient conditions is suggested by the work of Abou-Rachid et al [4] (see Figure S1 in the Supporting Information). Owens however predicted with DFT calculations that a double chain (N 2 ) 12 oligomer would be stable under ambient conditions without carbon nanotube or graphene sheets.…”

“…N 3 , N 4 , N 5 or their ions were experimentally detected under high-pressure and high-temperature conditions. Herein, a N 8 À PN stabilized on the positively charged sidewalls of multi-walled carbon nanotubes (MWNTs) has been synthesized using cyclic voltammetry (CV) under ambient conditions.…”

Density Functional Theory Study on the Encapsulation of a Polymeric Nitrogen N8 Chain inside Boron Nitride Nanotube

“…Recently, Hirshberg [11]has theoretically predicted a novel metastable molecular crystal at ambient pressure, which is consisting of N 8 molecules. In addition, in 2008 Abou-Rachid et al [12,13] theoretically proposed that, the polymeric nitrogen N 8 as a chain could be encapsulated in the carbon nanotubes confinement at ambient pressure and room temperature. In 2014, Wang et al [14].…”