Citation: WU Xuan-Jun, ZHENG Ji, LI Jiang, CAI Wei-Quan. Molecular Simulation on Hydrogen Storage Capacities of Porous Metal Organic Frameworks[J]. Acta Physico-Chimica Sinica, ;2013, 29(10): 2207-2214. doi: 10.3866/PKU.WHXB201307191 shu

Molecular Simulation on Hydrogen Storage Capacities of Porous Metal Organic Frameworks

1.
School of Chemical Engineering, Wuhan University of Technology, Wuhan 430070, P. R. China

Received Date: 20 May 2013
Available Online: 19 July 2013
Fund Project: 国家自然科学基金(51142002, 51272201) (51142002, 51272201)中央高校基本科研业务费专项资金(2012142, 2013-II-014)资助项目 (2012142, 2013-II-014)

The adsorption equilibriumproperties of H₂ molecules in various metal-organic frameworks (MOFs) including IRMOF-61, IRMOF-62, and IRMOF-1 were studied using the grand canonical Monte Carlo (GCMC) simulation method with the optimized parameters obtained using the DREIDING force field. The calculated parameters could exactly reproduce the adsorption isotherms of H₂ molecules in IRMOF-62. However, they may underestimate the adsorption isothermof H₂ molecules in IRMOF-61 at lowpressure. The H₂ storage capacities of IRMOF-61 and IRMOF-62 with interpenetrating frameworks were not significantly higher than that of IRMOF-1 at roomtemperature. H₂ molecules were preferentially adsorbed near Zn₄O units, which were located close to the benzene rings, according to the probability density distribution of H₂ molecules in the above MOFs under adsorption equilibriumconditions at 77 K, 100 kPa, and 3.0 MPa. For the MOFs with interpenetrating frameworks, the area with preferential adsorption sites for H₂ molecules is smaller and more scattered than the MOF without because of their smaller cavity sizes. The organic linker should be of appropriate length to promote the formation of an interpenetrating framework, which can enhance the interaction between the framework and H₂ molecules, and thus improve H₂ storage capacity. If the organic linker is too long, it will decrease the adsorption capacity of the MOF for H₂ because more corners unable to adsorb H₂ are formed.
- MOFs,
- Porous material,
- GCMC simulation,
- Hydrogen storage,
- Isothermal adsorption
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