| Literature DB >> 23627764 |
Nora Planas1, 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.Entities:
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Year: 2013 PMID： 23627764 DOI： 10.1021/ja4004766
Source DB: PubMed Journal: J Am Chem Soc ISSN： 0002-7863 Impact factor: 15.419