Sequential hydrogen storage in phosphorene nanotubes: A molecular dynamics study
Sequential hydrogen storage in phosphorene nanotubes: A molecular dynamics study
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DOI：
10.1016/j.ijhydene.2023.03.212
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发表时间：
2023-03
影响因子：
7.2
通讯作者：
Wei Zhang;Yang Cui;Chuanhui Zhu;Biyi Huang;Shu-Yao Yan;Yaolin Lou;P. Zhang
中科院分区：
文献类型：
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作者：
Wei Zhang;Yang Cui;Chuanhui Zhu;Biyi Huang;Shu-Yao Yan;Yaolin Lou;P. Zhang
过去几十年来，氢存储已成为氢利用技术进步的关键挑战之一。在这里，我们通过采用经典的分子动力学模拟来报告单壁磷纳米管（SW-PNT）在储氢方面的优异能力。结果表明，氢气逐层依次储存在纳米管骨架的两侧，形成花环状的聚集区域。自由吸附能的分解揭示了花环状分布通过焓和熵的协同作用增强了氢的结合。在磷纳米管中，存储性能受到工作温度和压力的强烈影响，氢分子的重量存储在 77 K 和 5 MPa 下估计高达 16.19 wt%。我们的工作已确定磷是储氢的有效候选者，并可能为理解氢和磷材料之间的相互作用提供重要意义。
Hydrogen storage has become one of the key challenges in the advancement of hydrogen utilization technologies during the past decades. Here, we report the excellent capability of single wall phosphorus nanotubes (SW-PNTs) in hydrogen storage by employing classic molecular dynamics simulation. Results demonstrate hydrogen is sequentially stored on both sides of the nanotube framework layer by layer, forming a wreath-like gathering area. The decomposition of free adsorption energy has revealed the wreath-like distribution leads to the enhanced binding of hydrogen via a synergetic contribution from both enthalpy and entropy. In phosphorus nanotubes, the storage performance is found to be strongly affected by the operative temperature and pressure, and the gravimetric storage of hydrogen molecules is estimated to be as high as 16.19 wt% at 77 K and 5 MPa. Our work has identified phosphorus as an efficient candidate for hydrogen storage and may provide an important implication in understanding the interaction between hydrogen and phosphorus materials.