Room-temperature hydrogen storage performance of metal-organic framework/graphene oxide composites by molecular simulations

Liu, Yuexin, Shen, Dongchen, Tu, Zhengkai, Xing, Lu, Chung, Yongchul G. and Li, Song (2022) Room-temperature hydrogen storage performance of metal-organic framework/graphene oxide composites by molecular simulations. International Journal of Hydrogen Energy, 47 (97). pp. 41055-41068. ISSN 0360-3199

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Metal-organic framework/graphene oxide (MOF/GO) composites have been regarded as potential room-temperature hydrogen storage materials recently. In this work, the influence of MOF structural properties, GO functional group contents and different amounts of doped lithium (Li+) on hydrogen storage performance of different MOF/GO composites were investigated by grand canonical Monte Carlo (GCMC) simulations. It is found that MOF/GO composites based on small-pore MOFs exhibit enhanced hydrogen storage capacity, whereas MOF/GO based on large-pore MOFs show decreased hydrogen storage capacity, which can be ascribed to the novel pores at MOF/GO interface that favors the enhanced hydrogen storage performance due to the increased pore volume/surface area. By integrating the small-pore MOF-1 with GO, the hydrogen storage capacity was enhanced from 9.88 mg/go up to 11.48 mg/g. However, the interfacial pores are smaller compared with those in large-pore MOFs, resulting in significantly reduced pore volume/surface area as well as hydrogen storage capacities of large-pore MOF/GO composite. Moreover, with the increased contents of hydroxyl, epoxy groups as well as carboxyl group modification, the pore volumes and specific surface areas of MOF/GO are decreased, resulting in reduced hydrogen storage performance. Furthermore, the room-temperature hydrogen storage capacities of Li+ doped MOF/GO was improved with increased Li+ at low loading and decrease with the increased Li+ amounts at high loading. This is due to that the introduced Li+ effectively increases the accessible hydrogen adsorption sites at low Li+ loading, which eventually favors the hydrogen adsorption capacity. However, high Li+ loading causes ion aggregation that reduces the accessible hydrogen adsorption sites, leading to decreased hydrogen storage capacities. MOF-5/GO composites with moderate Li+ doping achieved the optimum hydrogen storage capacities of approximately 29 mg/g.

Item Type: Article
Additional Information: Funding information: This work was funded by the Basic Reuter Foundation of Shenzhen (No. JCYJ20190809101403595). The work was supported in part by the program of Future Hydrogen Original Technology Development (2021M3I3A1084664) through the National Research Foundation of Korea (NRF), funded by the Korean government (Ministry of Science and ICT (MSIT)). We thank the support from Analytical & Testing Center of Huazhong University of Science and Technology.
Uncontrolled Keywords: Hydrogen storage, Composite, Molecular simulation, Pore size, Li+ doping
Subjects: F200 Materials Science
H800 Chemical, Process and Energy Engineering
Department: Faculties > Engineering and Environment > Mechanical and Construction Engineering
Depositing User: John Coen
Date Deposited: 19 Oct 2022 07:30
Last Modified: 14 Oct 2023 03:30

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