期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 117, 期 8, 页码 4124-4130出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp312323b
关键词
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资金
- joint CAPES/DAAD action PROBRAL
- DFG [SPP 1362, HE 3543/7-2, MA 532/1]
- European Commission FP7Marie Curie TEMMIP [PIRSES-GA-2011-295172]
- European Research Council [FP7-IDEAS-ERC-StG-256962]
- Brazilian National Institute of Science and Technology - INCT-Acqua
The metal organic framework Zn-2(BDC)(2)(TED) (1) has been reported to be water-stable and highly selective toward the adsorption of water and alcohols, suggesting the application of this material as a separation membrane for the production of bioethanol. We have studied the adsorption mechanism of water, methanol, ethanol, and dimethylether in this framework by means of density-functional theory with corrections for London dispersion. We show that the combination of the hydrogen bond between the hydroxyl group in ethanol with the oxy group in 1 and the van der Waals interaction between the ethanol alkyl chain with the phenyl ring in 1 is responsible for the preferential adsorption of ethanol over water in the framework The calculated enthalpy of adsorption for the four compounds in 1 is in excellent agreement with experimental results. We further note that the computational approach has to be chosen with care: It is essential to account for London dispersion interactions, as well as the use of large models, preferably the full periodic structure, to obtain correct adsorption geometries and energies.
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