European Journal of Chemistry

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

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Published: Sep 30, 2020
DOI: https://doi.org/10.5155/eurjchem.11.3.217-222.2008
Keywords:
UiO-66, Diffusion, Hydrogen, Adsorption, Carbon monoxide, Metal-organic framework
Section
Research Article
Issue
Vol. 11 No. 3 (2020): September 2020
Dates
Received 2020-07-18
Accepted 2020-08-21
Published 2020-09-30
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Main Article Content

Negin Davoodian
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran
http://orcid.org/0000-0001-8995-609X
Zahra Khoshbin
Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad 91775-1436, Iran
http://orcid.org/0000-0002-6939-2036

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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Davoodian, N.; Khoshbin, Z. Adsorption and Diffusion of H2 and CO on UiO-66: A Monte Carlo Simulation Study. Eur. J. Chem. 2020, 11, 217-222.

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Supporting Agencies

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