CO2 Dynamics in a Metal鈥揙rganic Framework with Open Metal Sites

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• 作者：Xueqian Kong ; Eric Scott ; Wen Ding ; Jarad A. Mason ; Jeffrey R. Long ; Jeffrey A. Reimer
• 刊名：The Journal of the American Chemical Society
• 出版年：2012
• 出版时间：September 5, 2012
• 年：2012
• 卷：134
• 期：35
• 页码：14341-14344
• 全文大小：262K
• 年卷期：v.134,no.35(September 5, 2012)
• ISSN：1520-5126

文摘

Metal鈥搊rganic frameworks (MOFs) with open metal sites are promising candidates for CO₂ capture from dry flue gas. We applied in situ¹³C NMR spectroscopy to investigate CO₂ adsorbed in Mg₂(dobdc) (H₄dobdc = 2,5-dihydroxyterephthalic acid; Mg-MOF-74, CPO-27-Mg), a key MOF in which exposed Mg²⁺ cation sites give rise to exceptional CO₂ capture properties. Analysis of the resulting spectra reveals details of the binding and CO₂ rotational motion within the material. The dynamics of the motional processes are evaluated via analysis of the NMR line shapes and relaxation times observed between 12 and 400 K. These results form stringent and quantifiable metrics for computer simulations that seek to screen and improve the design of new MOFs for CO₂ capture.