EtOH sorption properties were investigated in MIL-53(Al)-TDC and found a strong interaction between EtOH and the MOF material (ΔH_ads = 69.6 kJ mol⁻¹). CO₂ capture was enhanced upon confining small amounts of H₂O. Upon confining small amounts of EtOH however, the CO₂ uptake was not improved. The difference in CO₂ uptake with EtOH and H₂O was rationalised using computational calculations. The analysis of the quantum theory of atoms in molecules (QTAIM) showed a covalent interaction between a MOF model and confined molecules (EtOH and H₂O), and no difference in the hydrogen bonds between confined molecules and CO₂.

中文翻译：

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封闭H ₂ O和EtOH以增强MIL-53（Al）-TDC中的CO ₂捕获†

在MIL-53（Al）-TDC中研究了EtOH的吸附特性，发现EtOH与MOF材料之间存在很强的相互作用（ΔH _ads = 69.6 kJ mol ^-1）。限制少量H ₂ O可以增强CO _2的捕获。然而，限制少量EtOH时，CO _2的吸收并不能提高。使用计算方法可以合理化EtOH和H ₂ O吸收CO ₂的差异。对分子中原子的量子理论（QTAIM）的分析显示，MOF模型与受限分子（EtOH和H ₂ O）之间存在共价相互作用，而受限分子与CO之间的氢键无差异₂。