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P1-C7N4O8: improved stability and energy density via a covalent framework with uniform single bonds
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DOI：10.1039/D6CP01055E.png)
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Abstract
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Energy can be stored in the chemical bonds of CNO energetic materials. However; non-uniform chemical bonds hinder the trade-off between structural stability and energy density: strong chemical bonds reduce energy density; whereas weak bonds lower the decomposition barrier. We propose a 3D close-packed structure of P1-C7N4O8 with uniform chemical single bonds using a first-principles crystal structure search method. The results show that P1-C7N4O8 formation becomes thermodynamically favorable through the reaction between C3N4 and dry ice (CO2) at 31 GPa. P1-C7N4O8 exhibits excellent structural stability under high pressure and can be retained at ambient conditions. C–N and C–O single bonds are elongated during decompression to atmospheric pressure; which can increase the energy density further. As a result; P1-C7N4O8 shows outstanding mass density (3.08 g cm−3) and volumetric energy density (18.12 kJ cm−3) at ambient conditions; outperforming those of CHON and CxNyOz energetic materials. This work indicates that a 3D covalent structure with uniform chemical single bonds is crucial for balancing the stability and performance of energetic materials.
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