<br>MIL-88 系列 CO2 捕获的理论研究：有机连接基修饰的影响,RSC Advances

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MIL-88 系列 CO2 捕获的理论研究：有机连接基修饰的影响
RSC Advances ( IF 3.9 ) Pub Date : 2023-05-23 , DOI: 10.1039/d3ra01588b
Nguyen Thi Xuan Huynh ₁ , Ong Kim Le _{2,

3} , Tran Phuong Dung _{3,

4} , Viorel Chihaia ₅ , Do Ngoc Son _{2,

3}

Affiliation

CO ₂捕获是缓解全球变暖和保护可持续环境的重要战略。具有大表面积、高灵活性和气体可逆吸附和解吸的金属有机框架是CO ₂捕获的良好候选者。在合成的金属有机框架中，MIL-88系列因其优异的稳定性而引起了我们的关注。然而，尚未对具有不同有机连接体的MIL-88系列中的CO ₂捕获进行系统研究。因此，我们通过两个部分阐明了该主题：（1）通过范德华色散校正密度泛函理论计算阐明对CO ₂ @MIL-88相互作用的物理见解，以及（2）通过宏观定量研究CO ₂捕获能力典型的蒙特卡洛模拟。我们发现CO ₂分子的1π _g 、2σ _u /1π _u和2σ _g峰以及MIL-88 系列的C 和O p 轨道是CO ₂ @MIL-88 相互作用的主要贡献者。 MIL-88系列，即MIL-88A、B、C和D，具有相同的金属氧化物节点但不同的有机连接体：富马酸盐(MIL-88A)、1,4-苯二甲酸(MIL-88B)、 2,6-萘二甲酸 (MIL-88C) 和 4,4'-联苯二甲酸 (MIL-88D)。结果表明，富马酸盐应该是重量和体积CO ₂吸收的最佳替代品。我们还指出了捕获能力与电子特性和其他参数之间的比例关系。

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Theoretical investigation of CO2 capture in the MIL-88 series: effects of organic linker modification

CO₂ capture is a crucial strategy to mitigate global warming and protect a sustainable environment. Metal–organic frameworks with large surface area, high flexibility, and reversible adsorption and desorption of gases are good candidates for CO₂ capture. Among the synthesized metal–organic frameworks, the MIL-88 series has attracted our attention due to their excellent stability. However, a systematic investigation of CO₂ capture in the MIL-88 series with different organic linkers is not available. Therefore, we clarified the topic via two sections: (1) elucidate physical insights into the CO₂@MIL-88 interaction by van der Waals-dispersion correction density functional theory calculations, and (2) quantitatively study the CO₂ capture capacity by grand canonical Monte Carlo simulations. We found that the 1π_g, 2σ_u/1π_u, and 2σ_g peaks of the CO₂ molecule and the C and O p orbitals of the MIL-88 series are the predominant contributors to the CO₂@MIL-88 interaction. The MIL-88 series, i.e., MIL-88A, B, C, and D, has the same metal oxide node but different organic linkers: fumarate (MIL-88A), 1,4-benzene-dicarboxylate (MIL-88B), 2,6-naphthalene-dicarboxylate (MIL-88C), and 4,4′-biphenyl-dicarboxylate (MIL-88D). The results exhibited that fumarate should be the best replacement for both the gravimetric and volumetric CO₂ uptakes. We also pointed out a proportional relationship between the capture capacities with electronic properties and other parameters.

更新日期：2023-05-23

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