Metal Organic Framework as an excellent hydrogen storage material

Document Type

News Article


MOFs are attractive catalyst options because of their modular manufacturing, naturally high surface area and porosity, and diverse metal nodes and organic struts. These characteristics also make them an excellent option for storage. Cu-based MOFs are regarded as excellent hydrogen storage materials in the world of MOFs due to their exceptional thermal and chemical stability. Prior to conducting experiments, efforts to estimate hydrogen storage performances of MOFs using molecular simulation and theoretical modelling play a critical role in identifying the most promising material. In this case, we have analyzed hydrogen adsorption in four copper MOFs, namely, MOF-199, MOF 399, PCN-6, and PCN-20. These MOFs have a similar SBU structure, i.e., tbo topology. The Grand Canonical Monte Carlo simulation was carried at room temperature (298 K) as well as at cryogenic temperature (77 K) pressures ranging from 0-1 bar and 0-50 bar. This temperature and pressure were selected in compliance with a condition set by DOE and to perform a comparative study on adsorption of hydrogen at two different temperatures. In all the MOFs, adsorption isotherm, isosteric heat, and the adsorption sites were analysed. The findings revealed that at low pressures, isosteric heat was the factor influencing hydrogen storage, while at high pressures, surface area and porosity affected hydrogen storage. MOF-399, under all simulation conditions had the highest adsorption capacity.

1. https://www.sciencedirect.com/science/article/abs/pii/S0360319922011260?via%3Dihub

2. https://www.sciencedirect.com/science/article/abs/pii/S0360319921000331?via%3Dihub

3. https://www.mdpi.com/1996-1073/14/9/2722

Publication Date

Winter 11-1-2022