SO₂ emission from fossil fuels combustion in the environment has led to various environmental and health hazards drawing the significant attention of the world to control. SO₂ capture through metal-organic frameworks (MOFs) as adsorbent is a promising environmental technology to eliminate the emission of SO₂. Many factors have been identified that influence the activity of SO₂ separations for flue gases by MOFs, but the precise mechanisms of selectivity underlying the interactions between host and guest molecules are still unclear. Moreover, the role of H₂O in flue gases needs to be considered since it is an essential factor in practical engineering applications. In this work, the MOFs of MIL-160 and MFM-300 are selected to capture SO₂ from flue gases with various components, which have been experimentally demonstrated to have great feature in flue gas desulfurization. Force-field-based grand canonical Monte Carlo (GCMC) simulations combined with density functional theory (DFT) are employed to predict the strength of host/guest interactions and the adsorption isotherms for all guests in flue gas in MIL-160 and MFM-300. The results show that MIL-160 has an outstanding SO₂/CO₂ selectivity up to 220 (298 K, 1bar), compared to MFM-300 with 53. CO₂ and SO₂ binding furanyl groups in MIL-160 are stronger than binding hydroxyl groups in MFM-300. We also found that the increasing weakens the performance of SO₂ capture due to the predominant H₂O adsorption in the separation process.

化石燃料在环境中燃烧产生的SO ₂排放导致各种环境和健康危害，引起了全世界对控制的关注。通过金属有机框架（MOF）吸收SO ₂作为吸附剂是消除SO ₂排放的一种有前途的环境技术。已经确定了许多因素来影响MOF分离烟道气中SO ₂的活性，但是主体和客体分子之间相互作用的选择性的精确机理仍不清楚。而且，H ₂的作用需要考虑烟气中的O，因为它是实际工程应用中的重要因素。在这项工作中，选择MIL-160和MFM-300的MOF来捕获具有各种成分的烟道气中的SO ₂，这已被实验证明在烟道气脱硫中具有很大的功能。基于力场的大规范蒙特卡洛（GCMC）模拟与密度泛函理论（DFT）结合使用来预测主客体相互作用的强度以及MIL-160和MFM-300中烟气中所有客人的吸附等温线。结果表明，与具有53. CO ₂和SO _2的MFM-300相比，MIL-160的SO ₂ / CO ₂选择性高达220（298 K，1bar）。MIL-160中的结合呋喃基要比MFM-300中的结合羟基要强。我们还发现，由于分离过程中主要的H ₂ O吸附，这种增加削弱了SO ₂捕获的性能。