CO2 Capture Using the SIFSIX-2-Cu-i Metal-Organic Framework: A Computational Approach

Ioannis Skarmoutsos, Youssef Belmabkhout, Karim Adil, Mohamed Eddaoudi, Guillaume Maurin

Research output: Contribution to journalArticlepeer-review

12 Scopus citations


The adsorption of carbon dioxide and its separation from mixtures with methane using the recently synthetized SIFSIX-2-Cu-i metal-organic framework (Nature, 2014, 495, 80-84) has been systematically studied by employing a variety of molecular simulation techniques. Quantum density functional theory calculations have been combined with force-field based Monte Carlo and molecular dynamics simulations in order to provide a deeper insight on the molecular-scale processes controlling the thermodynamic and dynamic adsorption selectivity of carbon dioxide over methane, giving particular emphasis on the mechanisms underlying the diffusion of the confined molecules in this porous hybrid material. The diffusion process was revealed to be mainly controlled by both (i) the residence dynamics around some specific interaction sites of the fluorinated metal-organic framework and (ii) the dynamics related to the process where faster molecules overtake slower ones in the narrow one-dimensional channel of SIFSIX-2-Cu-i. We further unveil a 1-dimensional diffusion behavior of both carbon dioxide and methane confined in this small pore MOF where single file diffusion is not observed.
Original languageEnglish (US)
Pages (from-to)27462-27472
Number of pages11
JournalThe Journal of Physical Chemistry C
Issue number49
StatePublished - Dec 5 2017

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledged KAUST grant number(s): CPF 2910
Acknowledgements: The research leading to these results has received funding from the the King Abdullah University of Science and Technology (KAUST) under Center Partnership Fund Program (CPF 2910). G.M. thanks the Institut Universitaire de France for its support.


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