| NaX沸石吸附储氢的分子模拟 |
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| 引用本文： | 杜晓明,黄勇,张倩,李静,吴尔冬. NaX沸石吸附储氢的分子模拟[J]. 石油学报(石油加工), 2012, 28(Z1): 137-140 |
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| 作者姓名： | 杜晓明 黄勇 张倩 李静 吴尔冬 |
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| 作者单位： | 1. 沈阳理工大学材料科学与工程学院,辽宁沈阳,110159
2. 中国科学院金属研究所,辽宁沈阳,110016 |
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| 摘 要： | 采用巨正则系综蒙特卡罗(GCMC)方法,模拟了温度40～293K、压力10000kPa下,氢气在NaX沸石中的吸附行为。结果表明,氢吸附量随温度的升高而下降,随压力的增加而增加,40K时氢的最大吸附量为2.63%(质量分数)。吸附温度对氢在NaX沸石中的吸附位有重要影响,在较低温度下,阳离子和沸石骨架原子(O、Si和Al原子)是氢分子的稳定吸附位;而在较高温度下,仅沸石骨架原子是氢分子的稳定吸附位。
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| 关 键 词： | 储氢 沸石 吸附位 分子模拟 |
Molecular Simulation of Hydrogen Adsorption on NaX Zeolite |
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| DU Xiaoming , HUANG Yong , ZHANG Qian , LI Jing , WU Erdong. Molecular Simulation of Hydrogen Adsorption on NaX Zeolite[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2012, 28(Z1): 137-140 |
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| Authors: | DU Xiaoming HUANG Yong ZHANG Qian LI Jing WU Erdong |
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| Affiliation: | 1.School of Materials Science and Engineering,Shenyang Ligong University,Shenyang 110159,China; 2.Institute of Metal Research,Chinese Academy of Sciences,Shenyang 110016,China) |
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| Abstract: | Grand Canonical Monte Carlo(GCMC) method was employed to simulate the adsorption properties of molecular hydrogen on NaX zeolite within the range of 40-293 K and pressures up to 10000 kPa.The results indicate that the adsorption capacity of hydrogen increases with the decrease of the temperatures and the increase of the pressures.The highest hydrogen uptake value is 2.63%(mass fraction) at 40 K and 10000 kPa.Adsorption temperature has an important effect on adsorption energies and adsorption sites of hydrogen molecules in NaX zeolite.For lower temperature(below 195 K),the zeolite framework atoms(O,Si and Al atoms) and extra-framework cations are the stable adsorption sites of hydrogen molecules.For the higher temperatures(above 195 K),the zeolite framework atoms(O,Si and Al atoms) are the only stable adsorption sites of hydrogen molecules. |
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| Keywords: | hydrogen storage zeolite adsorption site molecular simulation |
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