The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal鈥揙rganic Framework
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- 作者：Nora Planas ; Allison L. Dzubak ; Roberta Poloni ; Li-Chiang Lin ; Alison McManus ; Thomas M. McDonald ; Jeffrey B. Neaton ; Jeffrey R. Long ; Berend Smit ; Laura Gagliardi
- 刊名：The Journal of the American Chemical Society
- 出版年：2013
- 出版时间：May 22, 2013
- 年：2013
- 卷：135
- 期：20
- 页码：7402-7405
- 全文大小：260K
- 年卷期：v.135,no.20(May 22, 2013)
- ISSN：1520-5126
文摘
The mechanism of CO2 adsorption in the amine-functionalized metal鈥搊rganic framework mmen-Mg2(dobpdc) (dobpdc4鈥?/sup> = 4,4鈥?dioxidobiphenyl-3,3鈥?dicarboxylate; mmen = N,N鈥?dimethylethylenediamine) was characterized by quantum-chemical calculations. The material was calculated to demonstrate 2:2 amine:CO2 stoichiometry with a higher capacity and weaker CO2 binding energy than for the 2:1 stoichiometry observed in most amine-functionalized adsorbents. We explain this behavior in the form of a hydrogen-bonded complex involving two carbamic acid moieties resulting from the adsorption of CO2 onto the secondary amines.