The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework | Health & Environmental Research Online (HERO)

Health & Environmental Research Online (HERO)

Print Feedback Export to File

This record has one attached file:

Citation
Tags

HERO ID

4236326

Reference Type

Journal Article

Title

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

Author(s)

Planas, N; Dzubak, AL; Poloni, R; Lin, LC; Mcmanus, A; McDonald, TM; Neaton, JB; Long, , JR; Smit, B; Gagliardi, L

Year

2013

Is Peer Reviewed?

Yes

Journal

Journal of the American Chemical Society
ISSN: 0002-7863
EISSN: 1520-5126

Volume

135

Issue

Page Numbers

7402-7405

Language

English

PMID

23627764

DOI

10.1021/ja4004766

Web of Science Id

WOS:000319551000004

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.