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

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

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
• 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
• 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