采用组合实验与模拟方法对从烟道气中捕获二氧化碳的金属有机骨架进行筛选。
Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach.
机构信息
Department of Chemical & Biological Engineering, Northwestern University, Evanston, Illinois 60208, USA.
出版信息
J Am Chem Soc. 2009 Dec 30;131(51):18198-9. doi: 10.1021/ja9057234.
A diverse collection of 14 metal-organic frameworks (MOFs) was screened for CO(2) capture from flue gas using a combined experimental and modeling approach. Adsorption measurements are reported for the screened MOFs at room temperature up to 1 bar. These data are used to validate a generalized strategy for molecular modeling of CO(2) and other small molecules in MOFs. MOFs possessing a high density of open metal sites are found to adsorb significant amounts of CO(2) even at low pressure. An excellent correlation is found between the heat of adsorption and the amount of CO(2) adsorbed below 1 bar. Molecular modeling can aid in selection of adsorbents for CO(2) capture from flue gas by screening a large number of MOFs.
采用组合实验和建模方法，从烟道气中筛选了 14 种不同的金属有机骨架（MOFs）用于 CO2 捕获。在室温下，对筛选出的 MOFs 进行了高达 1 巴的吸附测量。这些数据用于验证在 MOFs 中对 CO2 和其他小分子进行分子建模的通用策略。具有高密度开放金属位的 MOFs 即使在低压下也会吸附大量的 CO2。在 1 巴以下，吸附热与吸附的 CO2 量之间存在极好的相关性。分子建模可以通过筛选大量的 MOFs 来辅助选择用于从烟道气中捕获 CO2 的吸附剂。
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