European Journal of Chemistry 2020, 11(3), 217-222 | doi: https://doi.org/10.5155/eurjchem.11.3.217-222.2008 | Get rights and content

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Adsorption and diffusion of H2 and CO on UiO-66: A Monte Carlo simulation study


Negin Davoodian (1,*) orcid , Zahra Khoshbin (2) orcid

(1) Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran
(2) Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran
(*) Corresponding Author

Received: 18 Jul 2020 | Revised: 18 Aug 2020 | Accepted: 21 Aug 2020 | Published: 30 Sep 2020 | Issue Date: September 2020

Abstract


Metal-organic frameworks (MOFs) are a new class of nanoporous materials that have attracted much attention for the adsorption of small molecules, due to the large size of the cavities. In this study, we investigate the adsorption and diffusion of hydrogen (H2) and carbon monoxide (CO) guest molecules to the UiO-66 framework, as one of the most widely used MOFs, by using Monte Carlo simulation method. The results prove that an increment in the temperature decreases the amount of the adsorbed H2 and CO on the UiO-66 framework. While an enhancement of the pressure increases the amount of the adsorbed H2 and CO on the UiO-66 framework. Besides, the adsorption of H2 and CO on UiO-66 is the type I isotherm. The calculated isosteric heat for CO/UiO-66 is slightly higher than that of H2/UiO-66. The means of square displacement (MSD) value is less for CO molecule; hence, the movement of the guest molecule within the host cavity slows down and the guest molecule travels a shorter distance over a period of time. The guest molecule with higher molecular mass possesses less mobility, and therefore, it will have less permeability.


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Keywords


UiO-66; Diffusion; Hydrogen; Adsorption; Carbon monoxide; Metal-organic framework

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DOI: 10.5155/eurjchem.11.3.217-222.2008

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Funding information


The Research Council of Ferdowsi University of Mashhad (Grant No. 3/45796), Mashhad 91775-1436, Iran.

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How to cite


Davoodian, N.; Khoshbin, Z. Eur. J. Chem. 2020, 11(3), 217-222. doi:10.5155/eurjchem.11.3.217-222.2008
Davoodian, N.; Khoshbin, Z. Adsorption and diffusion of H2 and CO on UiO-66: A Monte Carlo simulation study. Eur. J. Chem. 2020, 11(3), 217-222. doi:10.5155/eurjchem.11.3.217-222.2008
Davoodian, N., & Khoshbin, Z. (2020). Adsorption and diffusion of H2 and CO on UiO-66: A Monte Carlo simulation study. European Journal of Chemistry, 11(3), 217-222. doi:10.5155/eurjchem.11.3.217-222.2008
Davoodian, Negin, & Zahra Khoshbin. "Adsorption and diffusion of H2 and CO on UiO-66: A Monte Carlo simulation study." European Journal of Chemistry [Online], 11.3 (2020): 217-222. Web. 23 Sep. 2023
Davoodian, Negin, AND Khoshbin, Zahra. "Adsorption and diffusion of H2 and CO on UiO-66: A Monte Carlo simulation study" European Journal of Chemistry [Online], Volume 11 Number 3 (30 September 2020)

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