In silico screening of metal organic framework for iodine capture and storage
In silico screening of metal organic framework for iodine capture and storage
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DOI：
10.1016/j.cplett.2014.07.008
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发表时间：
2014-08-28
影响因子：
2.8
通讯作者：
Odeh, Adnan
中科院分区：
文献类型：
--
作者：
Assfour, Bassem;Assaad, Thaer;Odeh, Adnan
在这项工作中，我们已经筛选了一组不同的12个金属有机框架（MOFs）的碘捕获使用分子建模。模拟结果提供了深入了解影响存储容量的孔体积和表面积的影响。我们已经表明，具有高孔体积和表面的MOFs在压力和温度的环境条件下优选用于碘储存，而在低压下，具有较小孔体积的MOFs更适合于碘捕获。此外，一些材料在正常条件下显示出非常高的吸附能力（13 g g（-1）），这高于迄今为止报道的任何材料的能力。(C)2014爱思唯尔有限公司版权所有。
In this work, we have screened a diverse set of 12 metal-organic frameworks (MOFs) for iodine capture using a molecular modeling. The simulation results provide insights into the influence of pore volume and surface area that influence the storage capacity. We have shown that MOFs with high pore volume and surface are preferred for iodine storage at ambient conditions of pressure and temperature, while at low pressure MOFs with smaller pore volume are more qualified for iodine capture. Moreover, some materials show very high adsorption capacity at normal conditions (13 g g(-1)), which is higher than any material capacity reported to date. (C) 2014 Elsevier B.V. All rights reserved.