Metal–organic frameworks (MOFs), a new family of porous materials, have received great attention over the past several decades as potential materials for gas separation and storage, and drug delivery. However, the widespread use of these materials has been seriously hampered by their susceptibility to moisture, which impacts their sorption properties. Here, we explored the sorption properties of a titanium-oxo cluster that can maintain sorption properties in a humid environment for CO₂ capture and H₂ purification using Monte Carlo (MC) simulations and density functional theory (DFT). The CO₂, N₂, CH₄, and H₂ gas-sorption properties of the titanium-oxo cluster were investigated using by comparing sorption site and binding energies, demonstrating that the titanium-oxo cluster can be utilized as a CO₂ separator and H₂ purification. The comparison between MC and DFT calculations reveals that atomistic MC simulation is particularly useful in the investigation of the sorption behavior of such a complex material.

中文翻译：

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用于 CO2 选择性吸附的纳米多孔钛氧分子簇

金属有机骨架（MOF）是一类新型多孔材料，在过去几十年中作为气体分离和储存以及药物输送的潜在材料受到了极大的关注。然而，这些材料对湿气的敏感性严重阻碍了它们的广泛使用，这会影响它们的吸附性能。在这里，我们使用蒙特卡罗 (MC) 模拟和密度泛函理论 (DFT)探索了钛氧簇的吸附特性，该簇可以在潮湿环境中保持吸附特性，用于 CO ₂捕获和 H ₂净化。CO ₂、N ₂、CH ₄和 H ₂通过比较吸附位点和结合能，研究了钛氧簇的气体吸附性能，表明钛氧簇可用作 CO ₂分离器和 H ₂净化。MC 和 DFT 计算之间的比较表明，原子 MC 模拟在研究这种复杂材料的吸附行为时特别有用。