Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.
Computational studies on the adsorption of CO2 in the flexible perfluorinated metal-organic framework zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate.
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DOI：
10.1039/c2cp43093b
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发表时间：
2013-01
期刊：
影响因子：
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通讯作者：
Bor Kae Chang;P. Bristowe;A. Cheetham
中科院分区：
文献类型：
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作者：
Bor Kae Chang;P. Bristowe;A. Cheetham
采用密度泛函理论（DFT）和正则蒙特卡罗（MC）计算研究了柔性金属有机骨架（MOF）1，2-双（4-吡啶基）乙烷四氟对苯二甲酸锌（Znbpetpa）内的二氧化碳吸附位点。用密度泛函理论发现了两种不同吸附热的吸附中心，并得到了MC结果的证实。空腔的膨胀与气体吸收同时发生，并且确定了MOF内的“呼吸”过程。这种机制的存在使得对这种结构的理解有助于调整用于永久捕获气体的MOF的设计。
Carbon dioxide adsorption sites within the flexible metal-organic framework (MOF) zinc 1,2-bis(4-pyridyl)ethane tetrafluoroterephthalate (Znbpetpa) were investigated using density functional theory (DFT) and canonical Monte Carlo (MC) calculations. Two types of sites with different heats of adsorption were found by using DFT and confirmed by the MC results. Expansion of the cavities occurred simultaneously with gas uptake and the process of "breathing" within the MOF was identified. The presence of such a mechanism makes the understanding of this structure useful in tuning the design of MOFs for permanent trapping of gases.