Unsaturated Dinitrogen Difluoride under Pressure: toward high-Energy Density Polymerized NF Chains
Abstract
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound is investigated. The thermodynamic, dynamical and thermal stabilities of the nitrogen fluorine NF system are investigated at conditions of 0-3000 K and 0-200 GPa. The cis-N2F2 molecule is a suitable precursor to obtain one-dimensional polymerized nitrogen-fluorine (poly-NF) chains at a pressure above 90 GPa and at a temperature around 1900 K. Importantly, these poly-NF chains can be quenched to room conditions, and potentially serve as a High-energy-density materials (HEDM). It has been established that when Al is utilised as a reducing agent, poly-NF chains exhibit a gravimetric energy density of 13.55 kJ/g, which exceeds that of cubic gauche nitrogen (cg-N, 9.70 kJ/g). This is attributable to the presence of both polymerised nitrogen and strong oxidising F atoms.
Cite
@article{arxiv.2503.02376,
title = {Unsaturated Dinitrogen Difluoride under Pressure: toward high-Energy Density Polymerized NF Chains},
author = {Guo Chen and Ling Lin and Chengfeng Zhang and Jie Zhang and Gilles Frapper and Xianlong Wang},
journal= {arXiv preprint arXiv:2503.02376},
year = {2025}
}
Comments
High-energy-density material, First-principles calculation, Ab initio molecular dynamics, NF compound