The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal–Organic Framework
Journal of the American Chemical Society2013Vol. 135(20), pp. 7402–7405
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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
Abstract
The mechanism of CO2 adsorption in the amine-functionalized metal-organic framework mmen-Mg2(dobpdc) (dobpdc(4-) = 4,4'-dioxidobiphenyl-3,3'-dicarboxylate; mmen = N,N'-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.
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