Unsaturated Dinitrogen Difluoride under Pressure: toward high-Energy Density Polymerized NF Chains
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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866916651236065280 |
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| author | Chen, Guo Lin, Ling Zhang, Chengfeng Zhang, Jie Frapper, Gilles Wang, Xianlong |
| author_facet | Chen, Guo Lin, Ling Zhang, Chengfeng Zhang, Jie Frapper, Gilles Wang, Xianlong |
| contents | 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2503_02376 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Unsaturated Dinitrogen Difluoride under Pressure: toward high-Energy Density Polymerized NF Chains Chen, Guo Lin, Ling Zhang, Chengfeng Zhang, Jie Frapper, Gilles Wang, Xianlong Materials Science Chemical Physics 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. |
| title | Unsaturated Dinitrogen Difluoride under Pressure: toward high-Energy Density Polymerized NF Chains |
| topic | Materials Science Chemical Physics |
| url | https://arxiv.org/abs/2503.02376 |