期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 135, 期 20, 页码 7402-7405出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja4004766
关键词
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资金
- U.S. Department of Energy [DE-FG02-11ER16283, SC0006860, DE-SC0001015, DE- AC02-05CH11231, DE-FG02-12ER16362, SC0008688]
- Louise T. Dosdall Fellowship
The mechanism of CO2 adsorption in the amine-functionalized metal-organic framework mmen-Mg-2(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.
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