Effect of organic substituents on the adsorption of carbon dioxide on a metal–organic framework

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• 作者：Nguyen Thi Thu Ha ; O. V. Lefedova…
• 关键词：adsorption ; carbon dioxide ; electron donor and electron acceptor substituents ; Monte Carlo method ; DFT ; metal–organic framework
• 刊名：Russian Journal of Physical Chemistry A
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：91
• 期：1
• 页码：162-166
• 全文大小：
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Physical Chemistry;
• 出版者：Pleiades Publishing
• ISSN：1531-863X
• 卷排序：91

文摘

The adsorption of carbon dioxide on the MOF-5 metal–organic framework and modifications of it obtained by replacing the hydrogen atoms in the organic ligands with electron donor (–CH₃,–OCH₃) or electron acceptor groups (–CN,–NO₂) is investigated using the grand canonical Monte Carlo (GCMC) method and density functional theory (DFT). It is shown that the adsorption of carbon dioxide molecules on the structures of metal–organic frameworks is most likely on Zn₄O clusters, and that the adsorption of carbon dioxide is of a physical nature. The presence of substituents–CH₃,–OCH₃,–CN in metal–organic frameworks increases their capacity to adsorb carbon dioxide, while that of nitro groups (–NO₂) has the opposite effect.