ABSTRACT

The adsorption properties of two kinds of metal–organic frameworks (MOFs), PCN-228ʹ and PCN-230, have been studied by the grand canonical Monte Carlo (GCMC) method for the absorption of N₂, H₂, CH₄/H₂ mixed gas. Their pore size distributions are analysed by the Horvath-Kawazoe (HK) method. The PCN-230 exhibits an outstanding volumetric density for hydrogen storage endowed by its ultralow density and promising pore volume. While the PCN-228ʹ shows a great selectivity of 70 towards adsorption of the CH₄/H₂ gas mixture at low pressure, this type of MOF presents strong CH₄ adsorption capacity, which is suitable for CH₄/H₂ mixed gas separation and purification.

摘要

采用大规范蒙特卡罗 (GCMC) 方法研究了两种金属有机骨架 (MOF) PCN-228ʹ 和 PCN-230 对 N ₂ , H ₂ , CH ₄ /H的吸附性能₂混合气体。通过 Horvath-Kawazoe (HK) 方法分析它们的孔径分布。PCN-230 具有出色的储氢体积密度，这得益于其超低密度和有前景的孔体积。虽然 PCN-228ʹ在低压下对 CH ₄ /H _{2气体混合物的吸附具有 70 的高选择性，但这种类型的 MOF 具有很强的 CH 4}吸附能力，适用于 CH ₄ /H ₂混合气体分离纯化。