A computational approach towards understanding hydrogen gas adsorption in Co–MIL-88A

Unsaturated metal centers in metal–organic framework MIL-88A are able to significantly enhance the amount of gas adsorbed at ambient temperatures and low pressures. This material has been investigated for various applications; however, it has not yet been tested for hydrogen storage. In this researc...

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Bibliographic Details
Published inRSC advances Vol. 7; no. 63; pp. 39583 - 39593
Main Authors Xuan Huynh, Nguyen Thi, Chihaia, Viorel, Son, Do Ngoc
Format Journal Article
LanguageEnglish
Published 2017
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Summary:Unsaturated metal centers in metal–organic framework MIL-88A are able to significantly enhance the amount of gas adsorbed at ambient temperatures and low pressures. This material has been investigated for various applications; however, it has not yet been tested for hydrogen storage. In this research, we examined the interaction of hydrogen gas (H 2 ) with Co–MIL-88A by using the van der Waals dispersion-corrected density functional theory calculations. The H 2 molecule was found to adsorb most favorably at the hollow site of the metal trimers in Co–MIL-88A because of the maximum overlap between the bonding state of the H 2 molecule and the total density of state of the Co–MIL-88A. In addition, the hydrogen adsorption isotherms were also assessed by grand canonical Monte Carlo simulations. The results showed that Co–MIL-88A is one of the most effective H 2 storage materials.
ISSN:2046-2069
2046-2069
DOI:10.1039/C7RA05801B