Mechanism of alcohol-water separation in metal-organic frameworks
De Lima GF, Mavrandonakis A, De Abreu HA, Duarte HA, Heine T (2013)
Publication Type: Journal article
Publication year: 2013
Journal
Book Volume: 117
Pages Range: 4124-4130
Journal Issue: 8
DOI: 10.1021/jp312323b
Abstract
The metal-organic framework Zn2(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. © 2013 American Chemical Society.
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How to cite
APA:
De Lima, G.F., Mavrandonakis, A., De Abreu, H.A., Duarte, H.A., & Heine, T. (2013). Mechanism of alcohol-water separation in metal-organic frameworks. Journal of Physical Chemistry C, 117(8), 4124-4130. https://doi.org/10.1021/jp312323b
MLA:
De Lima, Guilherme F., et al. "Mechanism of alcohol-water separation in metal-organic frameworks." Journal of Physical Chemistry C 117.8 (2013): 4124-4130.
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