Extreme Carbon Dioxide Sorption Hysteresis in Open-Channel Rigid Metal-Organic Frameworks
Extreme Carbon Dioxide Sorption Hysteresis in Open-Channel Rigid Metal-Organic Frameworks
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DOI：
10.1002/anie.201408933
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发表时间：
2015-02-09
影响因子：
16.6
通讯作者：
Barbour, Leonard J.
中科院分区：
文献类型：
--
作者：
Bezuidenhout, Charl X.;Smith, Vincent J.;Barbour, Leonard J.
对三种密切相关的微孔金属有机框架进行了系统研究，其孔尺寸根据 4,4'-联吡啶连接体的选择而变化。可调连接器允许探索增加孔隙尺寸对框架吸附行为的影响。所述MOF在超临界条件下捕获二氧化碳，并在环境条件下继续隔离气体。将 CO2 的气体吸附等温线与热重数据进行比较，并且可以使用单晶 X 射线衍射分析对框架通道中的 CO2 分子进行建模。使用晶体学数据构建基于 DFT 方法的理论模型，以计算框架静电势图，以了解吸附剂-吸附剂相互作用的性质。
A systematic study is presented of three closely related microporous metal-organic frameworks the pore dimensions of which vary according to the choice of 4,4'-bipyridyl linker. The tunable linker allows exploration of the effect of increasing pore dimensions on the sorption behavior of the frameworks. The MOFs described capture CO2 under supercritical conditions and continue to sequester the gas under ambient conditions. Gas sorption isotherms for CO2 are compared with thermogravimetric data, and the CO2 molecules in the channels of the frameworks could be modeled using single-crystal X-ray diffraction analysis. Crystallographic data were used to construct a theoretical model based on DFT methods to calculate framework electrostatic potential maps with a view to understanding the nature of the sorbate-sorbent interactions.