Prediction of a novel high-pressure phase of hydrogen peroxide
Prediction of a novel high-pressure phase of hydrogen peroxide
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过氧化氢新型高压相的预测
DOI：
10.1103/physrevb.101.134112
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发表时间：
2020
期刊：
影响因子：
--
通讯作者：
Yanchao Wang
中科院分区：
文献类型：
--
作者：
Xinyu Zhang;Wenbo Zhao;Siyu Liu;Lihua Yang;Qing Guo;Jian Lv;Yanchao Wang
二元H-O系统几乎全部以水冰的形式存在，在较宽的压力范围内(确保数学5 TPA)，化学计量比为$\mathm{H}}_(2}\mathm{O}$)，是太阳系中最丰富的物质之一。过氧化氢(${\mathm{H}}_{2}{\mathm{O}}_{2}$)只有在常温条件下才是亚稳的。本文报道了通过第一性原理计算和群体智能结构搜索相结合，在高压下确定了一个稳定的${\mathm{H}}_{2}{\mathm{O}}_{2}$相。预测的化合物是由一个不同于介稳三维异构体的有趣的平面分子${\mathm{H}}_{2}{\mathm{O}}_{2}$堆积而成。过氧化氢分子的平面性预计是由于高压下分子之间的空间斥力造成的，这对晶体的稳定性负责。该相在423-600 Gpa的压力范围内是能量稳定的。因此，它是H：O化学计量比不是2：1的二元H-O体系的低压相，有望在静态压缩实验中获得。
The binary H-O system almost exclusively exists in the form of water ice with stoichiometry of ${\mathrm{H}}_{2}\mathrm{O}$ in a wide range of pressure (\ensuremath{\sim}5 TPa) that is one of the most abundant substances in the solar system. Hydrogen peroxide (${\mathrm{H}}_{2}{\mathrm{O}}_{2}$) is only metastable at ambient condition. We herein report a stable ${\mathrm{H}}_{2}{\mathrm{O}}_{2}$ phase at high pressure identified by first-principles calculations in combination with a swarm-intelligence structure search. The predicted ${\mathrm{H}}_{2}{\mathrm{O}}_{2}$ compound is formed by stacking of an intriguing planar ${\mathrm{H}}_{2}{\mathrm{O}}_{2}$ molecule different from the metastable three-dimensional isomer at ambient condition. The planarity of hydrogen peroxide molecules is expected to be caused by the steric repulsion between molecules at high pressure, which is responsible for the stability of the crystal. The phase is energetically stable in the pressure range of \ensuremath{\sim}423--600 GPa. It is thus a low-pressure phase of binary H-O system with H:O stoichiometry other than 2:1 and promises to be accessible in static compression experiment.