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Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs)

Izzaouihda, Safia; Abou El Makarim, Hassna; Benoit, David M.; Komiha, Najia


Safia Izzaouihda

Hassna Abou El Makarim

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Dr David Benoit
Senior Lecturer in Molecular Physics and Astrochemistry

Najia Komiha


Density functional theory with Grimme's empirical correction, DFT-D3, has been used to examine the adsorption of a carbon dioxide molecule by different sets of zeolitic imidazolate framework materials (ZIF-1 to -4, -6 to -10, and -zni). We have calculated the interaction energy, the dipole moment variation, and the charge density difference for the different CO 2 @ZIF structures. Our study shows a strong relationship between the CO 2 adsorption energy and the volume of the cavities of the ZIFs: the capture of carbon dioxide depends on the shape and size of the ZIFs pore in which CO 2 has been inserted. The physisorption phenomena that govern the adsorption of CO 2 molecule require both π-stacking interactions and hydrogen-like bonding. We have found that adsorption does not change the geometry of CO 2 , but it induces a significant structural change in some ZIF structures.


Izzaouihda, S., Abou El Makarim, H., Benoit, D. M., & Komiha, N. (2017). Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs). Journal of physical chemistry. C, 121(37), 20259-20265.

Acceptance Date Aug 28, 2017
Online Publication Date Aug 28, 2017
Publication Date Sep 21, 2017
Deposit Date Sep 28, 2017
Publicly Available Date Aug 29, 2018
Journal The Journal of Physical Chemistry C
Print ISSN 1932-7447
Electronic ISSN 1932-7455
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 121
Issue 37
Pages 20259-20265
Keywords Carbon capture, zeolites, quantum chemistry, asborption, weak interactions
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©2018 The authors<br /> <br /> This is a copy of the accepted article. The published version can be accessed at the DOI link above.

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