Journal
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Volume 46, Issue 5, Pages 4222-4228Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ijhydene.2020.10.222
Keywords
Periodic DFT; Hydrogen storage; Mof-801; Fluorination
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Funding
- Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada
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This study evaluated the structural properties and hydrogen adsorption energy of fluorinated metal-organic framework (MOF)-801 using density functional theory (DFT). The results showed that the introduction of F atoms enhanced the binding capacity of MOF-801.
In this study, the structural properties and hydrogen adsorption energy of the fluorinated metal-organic framework (MOF)-801 were evaluated using density functional theory (DFT). We calculated the Zr-F bond distance to be approximately 0.225 nm, which is longer than the bond distance in zirconium fluoride compounds. Due to the electronegativity of F, this site was considered as an adsorption site for hydrogen. We determined the adsorption energy to be -5 kcal/mol per hydrogen (H-2) molecule, which is higher than that of H-2 in pristine MOF. This value is also slightly lower than the adsorption energy in a metal-decorated MOF. The introduction of F atoms is determined to enhance the binding capacity of MOF-801. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
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