The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework

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

Research output: Contribution to journalArticlepeer-review

146 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)7402-7405
Number of pages4
JournalJournal of the American Chemical Society
Volume135
Issue number20
DOIs
StatePublished - May 22 2013

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