Polymerization of Nitrogen in Ammonium Azide at High Pressures

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• 作者：Hongyu Yu ; Defang Duan ; Fubo Tian ; Hanyu Liu ; Da Li ; Xiaoli Huang ; Yunxian Liu ; Bingbing Liu ; Tian Cui
• 刊名：Journal of Physical Chemistry C
• 出版年：2015
• 出版时间：November 12, 2015
• 年：2015
• 卷：119
• 期：45
• 页码：25268-25272
• 全文大小：468K
• ISSN：1932-7455

文摘

By ab initio molecular dynamics simulations, ammonium azide (AA, NH₄N₃) is predicted to be an effective precursor to form polynitrogen. Our simulations at 60 and 90 GPa show that the critical temperatures for nitrogen polymerization are about 2200 and 1600 K, respectively. Compared with molecular nitrogen (110 GPa and 2000 K), the synthesis pressure of polymeric nitrogen in AA significantly lowers. In the obtained polymeric nitrogen compounds, there are kinds of nitrogen backbones: one-dimensional chains, branched chains, and five-membered rings. By annealing simulations at 90 GPa, a one-dimensional pure nitrogen periodic chain is formed. Our finding might open a way for the practical application of polymeric nitrogen compounds as further depressurization simulations at 300 K confirm that both hydrogen-passivated polymeric networks and five-membered rings can be preserved at ambient conditions.