ICMMS-2: Metal−organic Frameworks for Hydrogen Storage: Theoretical Prospective

Document Type : Original Article


1 Renewable Energy Science and Engineering Department, Faculty of Postgraduate Studies for Advanced Sciences, Beni-Suef University, Egypt.

2 Chemistry Department, Faculty of Science, King Abdulaziz University, Jeddah 21589, Saudi Arabia.

3 Chemistry Department, Faculty of Science, Cairo University, Egypt.

4 Environmental Sciences and Industrial Development Department, Faculty of Postgraduate studies for Advanced Sciences, Beni-Suef University, Egypt.

5 Physics Department, Faculty of Science, Minia University, P.O. Box 61519 Minia, Egypt.

6 Chemical and Petrochemicals Engineering Department, Egypt-Japan University of Science and Technology (E-JUST), Alexandria 21934, Egypt.

7 Chemical Engineering Department, Faculty of Engineering, Alexandria University, Alexandria 21544, Egypt.

8 Molecular Spectroscopy and Modeling Unit, Spectroscopy Department, National Research Centre, 33 El-Bohouth St., 12622 Dokki, Giza, Egypt


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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