Optimization of the Pore Structures of MOFs for Record High Hydrogen Volumetric Working Capacity

Published

April 28, 2020

Author(s)

Xin Zhang, Rui-Biao Lin, Jing Wang, Bin Wang, Bin Liang, Taner N. Yildirim, Jian Zhang, Wei Zhou, Banglin Chen

Abstract

Metal-organic frameworks are promising materials for onboard hydrogen storage thanks to the tunable pore size, pore volume, and pore geometry. In consideration of pore structures, the correlation between the pore volume and hydrogen storage capacity is examined and two empirical equations are rationalized to predict the hydrogen storage capacity of MOFs with different pore geometries. The total hydrogen adsorption under 100 bar and 77 K is predicted as: n_tot = 0.085 × V_p – 0.013 × V_p² for cage-type MOFs, and n_tot = 0.076 × V_p – 0.011 × V_p² for channel-type MOFs, where V_p is the pore volume of corresponding MOFs. The predictions by these empirical equations are validated by several MOFs with an average deviation of 5.4 %. Compared with previous equation for activated carbon materials, our empirical equations demonstrate superior accuracy especially for MOFs with high surface area (i.e. SBET over 3000 m²/g). Guided by these empirical equations, a highly porous Zr-MOF NPF-200 is examined to possess outstanding hydrogen total adsorption capacity (65.7 mmol/g) at 77 K and record high volumetric working capacity of 37.2 g/L between 100 bar and 5 bar at 77 K.

Citation

Advanced Materials

Volume

32

Issue

17

Pub Type

Journals

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Keywords

Porous materials, Gas Storage, Hydrogen Storage

Citation

Zhang, X. , Lin, R. , Wang, J. , Wang, B. , Liang, B. , Yildirim, T. , Zhang, J. , Zhou, W. and Chen, B. (2020), Optimization of the Pore Structures of MOFs for Record High Hydrogen Volumetric Working Capacity, Advanced Materials, [online], https://tsapps.nist.gov/publication/get_pdf.cfm?pub_id=929387 (Accessed October 15, 2025)