Metal-organic frameworks (MOFs), as typical porous materials, have been widely used for gas storage. However, impurities usually coexist in the stored gas, which will affect the deliverable capacity of the target gas. In this work, H 2 gas (the target gas) adsorption process in 504 MOFs accompanied by impurities is screened by using a grand canonical Monte Carlo simulation method. The effects of the impurities, namely, CH 4 , O 2 , CO 2 , He, N 2 , Ar, and H 2 O, on the H 2 deliverable capacity and regenerability are examined in the pressure between 35,000 kPa and 160 kPa at 298 K. The relationships between deliverable capacities of 504 MOFs and their material properties such as porosities, pore size, pore volumes, and surface areas are identified. Results show that the gravimetric deliverable capacity of 504 MOFs increases with porosity and surface area. XAWVUN is the best for the gravimetric deliverable capacity, and meanwhile, it has a fairly high volumetric deliverable capacity of H 2 among 504 MOFs. The distributions of the adsorbed H 2 molecules in XAWVUN display randomly. The impurities have no effect on the H 2 adsorption in XAWVUN. The above results can guide to screen the best adsorbent for H 2 storage supplying to a fuel cell vehicle.

中文翻译：

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用于燃料电池汽车不纯氢储存的金属-有机骨架的高通量筛选

金属有机框架（MOFs）作为典型的多孔材料，已被广泛用于储气。然而，储存气体中通常存在杂质，这会影响目标气体的输送能力。在这项工作中，使用盛大经典蒙特卡罗模拟方法筛选了 504 MOFs 中伴有杂质的 H 2 气体（目标气体）吸附过程。在35,000 kPa和160 kPa之间的压力下，在298的压力下检查了杂质，即CH 4 、O 2 、CO 2 、He、N 2 、Ar和H 2 O对H 2 输送能力和再生性的影响。 K. 确定了 504 MOF 的可交付能力与其材料特性（如孔隙率、孔径、孔体积和表面积）之间的关系。结果表明，504 MOFs 的重量输送能力随着孔隙率和表面积的增加而增加。XAWVUN的重量交付能力最好，同时在504个MOF中具有相当高的H 2 体积交付能力。XAWVUN中吸附的H 2 分子的分布随机显示。杂质对 XAWVUN 中的 H 2 吸附没有影响。上述结果可指导筛选出供燃料电池汽车供氢的最佳吸附剂。