采用巨正则蒙特卡罗模拟方法,研究了4种不同金属中心(Fe、Mg、Mn、Zn)构筑的金属-有机骨架(MOFs)材料SNNU-27对CO2/CH4混合气体的吸附分离性能。通过模拟计算,获得了单组分等温吸附线、混合组分吸附行为、等量吸附热及CO2/CH4选择性吸附等关键参数,并深入分析了金属中心对材料性能的调控机理。研究结果表明,在单组分吸附中,所有MOFs材料对CO2的吸附量均显著高于对CH4的吸附量,其中SNNU-27-Mg表现出最强的吸附能力;而SNNU-27-Zn则因较高的等量吸附热,显示出更强的气体分子结合作用。在混合吸附条件下,SNNU-27-Fe和SNNU-27-Zn对CO2的选择性分别达到12.8和12.6,明显优于其他材料。通过质心密度分布图进一步揭示了金属中心对气体分子吸附位点的优先占据效应。
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