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

doi:10.1021/ja4004766

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

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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.

Original language	English (US)
Pages (from-to)	7402-7405
Number of pages	4
Journal	Journal of the American Chemical Society
Volume	135
Issue number	20
DOIs	https://doi.org/10.1021/ja4004766
State	Published - May 22 2013

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title = "The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework",

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.",

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T1 - The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework

AU - Planas, Nora

AU - Dzubak, Allison L.

AU - Poloni, Roberta

AU - Lin, Li Chiang

AU - McManus, Alison

AU - McDonald, Thomas M.

AU - Neaton, Jeffrey B.

AU - Long, Jeffrey R.

AU - Smit, Berend

AU - Gagliardi, Laura

PY - 2013/5/22

Y1 - 2013/5/22

N2 - 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.

AB - 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.

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

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

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NMGC: Nanoporous Materials Genome: Methods and Software to Optimize Gas Storage, Separations, and Catalysis (Phase 1)

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