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首页> 外文期刊>International Journal of Technology >Optimization of Hydrogen Storage Capacity by Physical Adsorption on Open-ended Single-walled Carbon Nanotube as Diameter Function
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Optimization of Hydrogen Storage Capacity by Physical Adsorption on Open-ended Single-walled Carbon Nanotube as Diameter Function

机译：端部开放式单壁碳纳米管的物理吸附优化储氢能力

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摘要

In this paper, we perform combination methods of semi-empirical research, a theoretical approach, and force-matching to determine the optimum adsorption capacity on an open-ended single-walled carbon nanotube (SWCNT) as a diameter function. Using a semi-empirical study, we can determine the value of monolayer coverage and isosteric heat of adsorption from available thermodynamic data. By completing the semi-empirical study, we carried out quantum mechanical calculations to determine the adsorption energy on the interior and exterior of SWCNTs. Furthermore, monolayer coverage, specific surface area, and maximum adsorption capacity as the main quantity in the adsorption process was estimated using the combination method of force-matching and a classical Lennard-Jones potential model. Hydrogen physisorption was investigated on zig-zag SWCNTs at conditions for a pressure range of 0.1 to 10 MPa at 233 K and 298.15 K temperature. The adsorption of all data can be explained with the Toth model. The results shows the SWCNT exterior physisorption energy range between 1.35 to 1.62 kcal/mol. The interior range from 1.22 to 2.43 kcal/mol. With a wide degree of temperature and pressure variations, we obtained an optimum SWCNT diameter of 8-12 ? . At the optimum diameter maximum adsorption capacity, we achieved 1.75 wt% at 233 K and an operating pressure of 10 MPa.
机译：在本文中，我们执行半实证研究，理论方法和力匹配的组合方法，以确定开放式单壁碳纳米管（SWCNT）的最佳吸附容量作为直径函数。使用半经验研究，我们可以从可用的热力学数据确定单层覆盖率和等规吸附热值。通过完成半经验研究，我们进行了量子力学计算，以确定在SWCNT的内部和外部的吸附能。此外，使用力匹配和经典的Lennard-Jones势模型相结合的方法，估计了单层覆盖率，比表面积和最大吸附容量作为吸附过程中的主要量。在233 K和298.15 K温度，压力范围为0.1至10 MPa的条件下，对之字形SWCNT进行氢物理吸附研究。可以用Toth模型解释所有数据的吸收。结果表明，SWCNT的外部物理吸附能范围为1.35至1.62 kcal / mol。内部范围为1.22至2.43 kcal / mol。在较大的温度和压力变化范围内，我们获得的最佳SWCNT直径为8-12？ 。在最佳直径最大吸附容量下，我们在233 K和10 MPa的工作压力下达到1.75 wt％。

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