High energy density mixed polymeric phase from carbon monoxide and nitrogen.
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional theory and structural prediction methods, we examine the ability of these systems to combine their respective properties and form novel mixed crystalline phases under pressures of up to 100 GPa. Interestingly, we find that CO catalyzes the molecular dissociation of N2, which means mixed structures are favored at a relatively low pressure (below 18 GPa), and that a three-dimensional framework with Pbam symmetry becomes the most stable phase above 52 GPa, i.e., at much milder conditions than in pure solid nitrogen. This structure is dynamically stable at ambient pressure and has an energy density of approximately 2.2  kJ g(-1), making it a candidate for a high-energy density material, and one that could be achieved at less prohibitive experimental conditions.
Institut de Minéralogie et de Physique des Milieux Condensés (IMPMC), Université Pierre et Marie Curie, 4 place Jussieu, 75252 Paris cedex 05, France.
Zamaan
Z
Raza
Department of Physics and Astronomy, University College London, London WC1E 6BT, United Kingdom.
Chris J
CJ
Pickard
Institut de Minéralogie et de Physique des Milieux Condensés (IMPMC), Université Pierre et Marie Curie, 4 place Jussieu, 75252 Paris cedex 05, France.
Carlos
C
Pinilla
Institut de Minéralogie et de Physique des Milieux Condensés (IMPMC), Université Pierre et Marie Curie, 4 place Jussieu, 75252 Paris cedex 05, France.
A Marco
AM
Saitta