Synthesis of high nitrogen doping of carbon nanotubes and modeling the stabilization of filled DAATO@CNTs (10,10) for nanoenergetic materials

In this work, we have performed synthesis of nitrogen-doped carbon nanotubes using chemical vapor deposition method. Morphology, structure and composition of the carbon nanotubes (CNTs), as well as concentration and distribution of nitrogen inside CNTs are characterized by scanning electron microscopy, transmission electron microscopy, X-ray dispersive spectroscopy and X-ray photoelectron spectroscopy techniques. A bamboo-like structure of the nitrogen-doped CNTs has been observed. Temperature dependency on the synthesis of nitrogen-doped carbon nanotubes has been investigated and discussed. Diameter and growth rate of these hybrid materials are obviously temperature dependent. Nitrogen concentration inside the CNTs increases with declining synthesis temperature. Nitrogen-doped CNTs with nitrogen content up to 10.4 at% can be achieved at a low temperature of 800 oC. Synthesis of the high nitrogen CNTs proposes a feasible way to develop novel nanoenergetic materials. Besides the experimental study, we have carried out Density Functional Theory calculations on five energetic molecules named n-oxides of 3,3′-azo-bis(6-amino-1,2,4,5-tetrazine) (DAATO), where n=1–5 refer to oxygen atoms, encapsulated in CNTs (10,10), in order to investigate the chemical stabilization of filled DAATO_n inside CNTs (10,10). In fact, the predicted adsorption energy values confirmed the chemical stability of the hybrid systems DAATO_n@CNTs (10,10) under normal conditions.