NaX沸石吸附储氢的分子模拟  

Molecular Simulation of Hydrogen Adsorption on NaX Zeolite

作　　者：杜晓明[1] 黄勇[1] 张倩[1] 李静[2] 吴尔冬[2] 

机构地区：[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

出　　处：《石油学报（石油加工）》2012年第S1期137-140,共4页Acta Petrolei Sinica(Petroleum Processing Section)

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。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.

关 键 词：储氢 沸石 吸附位 分子模拟 

分 类 号：O643.36[理学—物理化学]