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139941

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

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Last updated: 01 Jan 2025

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Inorganic chemistry

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.

DOI

10.21608/ejchem.2021.55853.3182

Keywords

Metal-organic frameworks, Mil 101, Hydrogen storage, DFT, Adsorption energy

Authors

First Name

Lobna A.

Last Name

Heikal

MiddleName

-

Affiliation

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

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First Name

Walid M.I.

Last Name

Hassan

MiddleName

-

Affiliation

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

Email

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City

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Orcid

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First Name

Asmaa S.

Last Name

Hamouda

MiddleName

-

Affiliation

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

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City

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Orcid

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First Name

Hamdy F. M.

Last Name

Mohamed

MiddleName

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Affiliation

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

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City

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Orcid

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First Name

Ahmed H.

Last Name

El-shazly

MiddleName

-

Affiliation

Chemical and Petrochemicals Engineering Department, Egypt-Japan University of Science and Technology (E-JUST), Alexandria 21934, Egypt., Chemical Engineering Department, Faculty of Engineering, Alexandria University, Alexandria 21544, Egypt.

Email

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City

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Orcid

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First Name

Medhat A.

Last Name

Ibrahim

MiddleName

-

Affiliation

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

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Orcid

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Volume

64

Article Issue

3

Related Issue

21851

Issue Date

2021-03-01

Receive Date

2020-12-30

Publish Date

2021-03-01

Page Start

1,133

Page End

1,140

Print ISSN

0449-2285

Online ISSN

2357-0245

Article File

EJCHEM_Volume 64_Issue 3_Pages 1133-1140.pdf

PDF . 1.1MB

Link

https://ejchem.journals.ekb.eg/article_139941.html

Detail API

https://ejchem.journals.ekb.eg/service?article_code=139941

Order

5

Type

Original Article

Type Code

297

Publication Type

Journal

Publication Title

Egyptian Journal of Chemistry

Publication Link

https://ejchem.journals.ekb.eg/

MainTitle

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

Details

Type

Article

Created At

22 Jan 2023