The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework
Journal
Journal of the American Chemical Society
Journal Volume
135
Journal Issue
20
Pages
7402-7405
Date Issued
2013
Author(s)
Planas N.
Dzubak A.L.
Poloni R.
Lin L.-C.
McManus A.
McDonald T.M.
Neaton J.B.
Long J.R.
Smit B.
Gagliardi L.
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. ? 2013 American Chemical Society.
Subjects
Carbamic acid
Carbon dioxide adsorption
Hydrogen-bonded complexes
Metal organic framework
Quantum-chemical calculation
Secondary amines
Binding energy
Carboxylation
Crystalline materials
Gas adsorption
Hydrogen bonds
Magnesium
Organic acids
Quantum chemistry
Stoichiometry
Carbon dioxide
amine
carbamic acid
carbon dioxide
dicarboxylic acid
metal organic framework
adsorption
article
hydrogen bond
molecular mechanics
quantum chemistry
stoichiometry
Adsorption
Amines
Carbon Dioxide
Models, Molecular
Molecular Conformation
Organometallic Compounds
Surface Properties
Type
journal article