Recyclable ammonia uptake of a MIL series of metal-organic frameworks with high structural stability
Recyclable ammonia uptake of a MIL series of metal-organic frameworks with high structural stability
复制标题
具有高结构稳定性的MIL系列金属有机框架的可回收氨吸收
DOI：
10.1016/j.micromeso.2017.09.013
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发表时间：
2018-03-01
影响因子：
5.2
通讯作者：
Li, Jinping
中科院分区：
文献类型：
--
作者：
Chen, Yang;Zhang, Feifei;Li, Jinping
金属有机骨架(MOF)在气体吸附和储存领域得到了迅速发展，但由于其结构不稳定，对NH3的吸附效果并不理想。考虑到NH3既是一种有毒气体，又是唯一的无碳化学能载体，MOF具有结构多样性、结构可修饰和高比表面积等优点，在NH3的吸附和存储方面显示出巨大的前景。本文详细研究了MIL-53、NH2-MIL-53、MIL-100和MIL-101的结构特征、稳定性和对NH3的吸附性能。此外，还用大正则蒙特卡罗模拟方法研究了NH3的吸附位置。结果表明，MIL-100和MIL-101对NH3的吸附能力较大，分别为8 mmol/g和10 mmol/g，氨基的修饰提高了NH2-MIL-53对NH3的吸附能力。更重要的是，这四种MIL材料具有可重复利用的NH3吸附和良好的NH3(和NH3/H2O)稳定性，是很有前途的NH3吸附材料。(C)2017 Elsevier Inc.保留所有权利。
Metal-organic frameworks (MOFs) have been rapidly developed in the fields of gas adsorption and storage, but are unsatisfactory in NH3 adsorption due to their unstable structures. Considering NH3 is both a toxic gas and the only carbon-free chemical energy carrier, MOFs exhibit great prospects for the adsorption and storage of NH3 due to their advantages of structural diversity, modifiable structures and high surface area. In this work, we have researched, in detail, the structural characteristics, stability and NH3 adsorption properties of MIL-53, NH2-MIL-53, MIL-100 and MIL-101. In addition, the NH3 adsorption sites have been investigated using Grand canonical Monte Carlo simulations. The results showed that MIL-100 and MIL-101 have a large NH3 uptake of 8 mmol/g and 10 mmol/g, respectively, and that the modified amino functional groups improve the NH3 adsorption capacity in NH2-MIL-53. More importantly, the four MIL materials have reusable NH3 uptake and excellent NH3 (and NH3/H2O) stability, and are promising materials for NH3 adsorption. (C) 2017 Elsevier Inc. All rights reserved.