Site Partition: Turning One Site into Two for Adsorbing CO2

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• 作者：Ziqi Tian ; Sheng Dai ; De-en Jiang
• 刊名：The Journal of Physical Chemistry Letters
• 出版年：2016
• 出版时间：July 7, 2016
• 年：2016
• 卷：7
• 期：13
• 页码：2568-2572
• 全文大小：433K
• 年卷期：0
• ISSN：1948-7185

文摘

We propose the concept of site partition to explain the role of guest molecules in increasing CO₂ uptake in metal–organic frameworks and to design new covalent porous materials for CO₂ capture. From grand canonical Monte Carlo simulations of CO₂ sorption in the recently synthesized CPM-33 MOFs, we show that guest insertion divides one open metal site into two relatively strong binding sites, hence dramatically increasing CO₂ uptake. Further, we extend the site partition concept to covalent organic frameworks with large free volume. After insertion of a designed geometry-matching guest, we show that the volumetric uptake of CO₂ doubles. Therefore, the concept of site partition can be used to engineer the pore space of nanoporous materials for higher gas uptake.