期刊
RSC ADVANCES
卷 7, 期 63, 页码 39583-39593出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c7ra05801b
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资金
- Ho Chi Minh City University of Technology - VNU-HCM [TNCS-2015-KHUD-33]
- Vietnam National Foundation for Science and Technology Development (NAFOSTED) [103.01-2017.04]
- Institute of Physical Chemistry of Romanian Academy, Bucharest (HPC infrastructure developed) [84 Cp/I, 19/01.03.2009]
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.
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