Heikal, L., Hassan, W., Hamouda, A., Mohamed, H., El-shazly, A., Ibrahim, M. (2021). ICMMS-2: Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective. Egyptian Journal of Chemistry, 64(3), 1133-1140. doi: 10.21608/ejchem.2021.55853.3182
Lobna A. Heikal; Walid M.I. Hassan; Asmaa S. Hamouda; Hamdy F. M. Mohamed; Ahmed H. El-shazly; Medhat A. Ibrahim. "ICMMS-2: Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective". Egyptian Journal of Chemistry, 64, 3, 2021, 1133-1140. doi: 10.21608/ejchem.2021.55853.3182
Heikal, L., Hassan, W., Hamouda, A., Mohamed, H., El-shazly, A., Ibrahim, M. (2021). 'ICMMS-2: Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective', Egyptian Journal of Chemistry, 64(3), pp. 1133-1140. doi: 10.21608/ejchem.2021.55853.3182
Heikal, L., Hassan, W., Hamouda, A., Mohamed, H., El-shazly, A., Ibrahim, M. ICMMS-2: Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective. Egyptian Journal of Chemistry, 2021; 64(3): 1133-1140. doi: 10.21608/ejchem.2021.55853.3182
ICMMS-2: Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective
8Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622 Dokki, Giza, Egypt
Receive Date: 30 December 2020,
Accept Date: 15 January 2021
Abstract
The adsorption of H2 in dehydrated and hydrated Materials of Institute Lavoisier (MIL-101) was investigated theoretically. The effect of terminal water molecules on adsorption as one of the more vital MIL-n trivalent chromium-based porous carboxylates in metal-organic frameworks application in the renewable energy field was also theoretically studied. The MIL-101 structures were optimized for geometry and energy minimization was performed. The calculations were carried out using density functional theory approach with B3LYP functional and mixed basis set of Lanl2DZ and 6-31G(d, p) for Cr and light atoms (C, H, O, F), respectively, as implemented in the Gaussian 09 program package. The spin and atomic charges distribution on the Cr metal atoms, adsorbate, and water molecules are calculated using natural bond orbital (NBO). The density of states (DOS) for the clusters was obtained using Gaussian smearing of Kohn–Sham orbital energies. The natural bond orbital (NBO) for molecular orbital analysis and atomic charge calculations were utilized. For the dehydrated MIL-101, more adsorbate molecules were found near the exposed Cr2 sites than the fluorine saturated Cr1 sites. Furthermore, terminal water molecules in the hydrated MIL-101 made more interaction sites and enhanced adsorption.
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