Phase transition and chemical reactivity of 1H-tetrazole under high pressure up to 100 GPa
Literature Information
Dexiang Gao, Xingyu Tang, Xuan Wang, Xin Yang, Peijie Zhang, Guangwei Che, Jun Han, Takanori Hattori, Yajie Wang, Xiao Dong, Haiyan Zheng, Kuo Li, Ho-kwang Mao
The pressure-induced phase transition and polymerization of nitrogen-rich molecules are widely focused on due to their extreme importance for the development of green high-energy-density materials. Here, we present a study of the phase-transition behaviour and chemical reaction of 1H-tetrazole up to 100 GPa using in situ Raman, IR, X-ray diffraction, neutron diffraction techniques and theoretical calculations. A phase transition above 2.6 GPa was identified and the high-pressure structure was determined with one molecule in a unit cell instead of two molecules as reported before. The 1H-tetrazole polymerized reversibly below 100 GPa, probably through carbon–nitrogen bonding instead of nitrogen–nitrogen bonding. Our studies update the structure model of the high-pressure phase of 1H-tetrazole, and present the possible intermolecular bonding route for the first time, which gives new insights to understand the phase transition and chemical reaction of nitrogen-rich compounds, and is of benefit for designing new high-energy-density materials.
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