High exothermic dissociation in van der Waals like hexagonal two dimensional nitrogene from first–principles molecular dynamics

Abstract

Mono and multilayered two dimensional (2D) nitrogene in which nitrogen atoms are single bonded are studied for energy applications. The structures are observed to be dynamically and thermally stable at room temperature but dissociate into triple bonded N2 molecules at higher temperatures. From ab initio molecular dynamics simulations, the dissociation temperature is found to be decreasing with increasing number of layers (1500 K for single layer and 500 K for six layers). The energy released for the different layered cases is large due to the energy difference between single and triple-bonded nitrogen (~0.88 – 1.8 eV/atom). Significantly high energy densities calculated for the multilayered structures (~6 – 12.3 kJ/gm) can secure these materials an important position amongst non-nuclear and inorganic high energy density materials known today. We believe that this work will shed light on synthesizing next generation non-nuclear environmentally clean high energy density materials using multi-layer nitrogene that detonate at not very high temperatures. © 2020 Elsevier B.V.