https://scholars.lib.ntu.edu.tw/handle/123456789/611524
標題: | The mechanism of carbon dioxide adsorption in an alkylamine-functionalized metal-organic framework | 作者: | 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. LI-CHIANG LIN |
關鍵字: | 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 | 公開日期: | 2013 | 卷: | 135 | 期: | 20 | 起(迄)頁: | 7402-7405 | 來源出版物: | Journal of the American Chemical Society | 摘要: | 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. |
URI: | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84878224709&doi=10.1021%2fja4004766&partnerID=40&md5=d4f1240f7f80e0a2212eb8b672636c9e https://scholars.lib.ntu.edu.tw/handle/123456789/611524 |
DOI: | 10.1021/ja4004766 |
顯示於: | 化學工程學系 |
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