Jump to main content
Jump to site search

Issue 20, 2014
Previous Article Next Article

Biofuel purification in zeolitic imidazolate frameworks: the significant role of functional groups

Author affiliations

Abstract

A molecular simulation study is reported for biofuel purification in six zeolitic imidazolate frameworks (ZIF-8, -25, -71, -90, -96 and -97) with different functional groups. For pure ethanol and water, the predicted adsorption isotherms agree fairly well with experimental data. Hydrogen bonding has an important effect on the adsorption of ethanol and water. In hydrophilic ZIFs (ZIF-90, -96 and -97) with polar groups, adsorption capacities are higher than in hydrophobic counterparts (ZIF-8, -25 and -71). The atomic charges in symmetrically functionalized ZIF-8, -25, and -71 are found to have an indiscernible effect on adsorption, in remarkable contrast to asymmetrically functionalized ZIF-90, -96 and -97. For ethanol–water mixtures representing the biofuel, the selectivity of ethanol–water drops with increasing ethanol in mixtures. It is revealed that the selectivity is determined primarily by framework hydrophobicity as well as the cage size. Among the six ZIFs, ZIF-8 exhibits the highest selectivity. This simulation study provides a microscopic insight into the adsorption of ethanol and water in various ZIFs, reveals the significant role of functional groups in governing biofuel purification, and would facilitate the development of new nanoporous materials for high-efficacy liquid separation.

Graphical abstract: Biofuel purification in zeolitic imidazolate frameworks: the significant role of functional groups

Back to tab navigation

Supplementary files

Publication details

The article was received on 19 Feb 2014, accepted on 27 Mar 2014 and first published on 28 Mar 2014


Article type: Paper
DOI: 10.1039/C4CP00739E
Author version
available:
Download author version (PDF)
Citation: Phys. Chem. Chem. Phys., 2014,16, 9643-9655
  •   Request permissions

    Biofuel purification in zeolitic imidazolate frameworks: the significant role of functional groups

    K. Zhang, A. Nalaparaju, Y. Chen and J. Jiang, Phys. Chem. Chem. Phys., 2014, 16, 9643
    DOI: 10.1039/C4CP00739E

Search articles by author

Spotlight

Advertisements