Safia Izzaouihda
Theoretical study of the CO2 adsorption by Zeolitic Imidazolate Frameworks (ZIFs)
Izzaouihda, Safia; Abou El Makarim, Hassna; Benoit, David M.; Komiha, Najia
Authors
Hassna Abou El Makarim
Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry
Najia Komiha
Abstract
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.
Citation
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. https://doi.org/10.1021/acs.jpcc.7b04977
Acceptance Date | Aug 28, 2017 |
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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 |
Publisher | American Chemical Society |
Peer Reviewed | Peer Reviewed |
Volume | 121 |
Issue | 37 |
Pages | 20259-20265 |
DOI | https://doi.org/10.1021/acs.jpcc.7b04977 |
Keywords | Carbon capture, zeolites, quantum chemistry, asborption, weak interactions |
Public URL | https://hull-repository.worktribe.com/output/455250 |
Contract Date | Sep 28, 2017 |
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Copyright Statement
©2018 The authors
This is a copy of the accepted article. The published version can be accessed at the DOI link above.
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