Polymeric Nitrogen A7 Layers Stabilized in the Confinement of a Multilayer BN Matrix at Ambient Conditions

Abstract

Polymeric nitrogen, as a potential high-energy-density material (HEDM), has attracted many theoretical calculations and predictions for its potential applications, such as energy storage, propellants and explosives. Searching for an effective method to stabilize polymeric nitrogen in ambient conditions of temperature and pressure has become a hot topic. Herein, we propose a new hybrid material where polymeric nitrogen layers are intercalated in a multilayer BN matrix forming a three-dimensional structure, by means of ab initio density functional theory. It is demonstrated polymeric nitrogen layers can be stable at ambient conditions and can release tremendous energy just above 500 K, more gentle and controllable. Further calculations reveal the new hybrid material exhibits a much smaller charge transfer than that of previous reports, which not only stabilizes polymeric nitrogen layer at ambient conditions, but also favours energy releasing at milder conditions. It is also very exciting that, the weight ratio of polymeric nitrogen in new material is up to 53.84%, approximately three times higher than previous one-dimensional hybrid materials. The energy density (5.4 KJ/g) also indicates it is a promising HEDMs candidate. Our findings provide a new insight into nitrogen-based HEDMs capture and storage.