The Mechanism of Carbon Dioxide Adsorption in an Alkylamine-Functionalized Metal-Organic Framework

The mechanism of CO2 adsorption in the amine-functionalized metal-organic framework mmen-Mg2(dobpdc) (dobpdc4- = 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. © 2013 American Chemical Society.


Published in:
Journal of the American Chemical Society, 135, 20, 7402
Year:
2013
Publisher:
American Chemical Society
ISSN:
0002-7863
Laboratories:




 Record created 2014-08-14, last modified 2018-09-13

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