Prediction of hydrogen storage properties of Zr-based MOFs

•Zr-based MOFs can be regarded as ideal hydrogen storage materials.•Predict the hydrogen storage properties of Zr-based MOFs.•Analyze the adsorption isotherm and isosteric heat of H2 in Zr-based MOFs.•Explore the influence factors of hydrogen storage properties.

Porous materials have potential hydrogen storage properties. MOFs have been widely used because of porous, structural diversity, higher surface area and lower crystal density. Zr-based MOFs can be regarded as ideal hydrogen storage materials because of good thermal and chemical stability. Here we predicted the hydrogen storage properties of Zr-based MOFs (MOF-801, MOF-802, MOF-808, and MOF-841) at 77 K by means of GCMC method, mainly analyzed the adsorption isotherm and isosteric heat of H2 in several Zr-based MOFs and explored the influence factors of hydrogen storage properties. The results showed that the isosteric heat was the factor of hydrogen storage at low pressures, while the surface area and porosity were the factors at high pressures. MOF-808 had a high mass and volume adsorption capacity both at low pressure and high pressure, which can be regarded as an ideal hydrogen storage material in the future.

Graphical abstractZr-based MOFs can be regarded as ideal hydrogen storage materials because of good thermal and chemical stability. We predicted the hydrogen storage properties from gravimetric and volumetric capacity. The results suggest Zr-based MOFs maybe a good candidate of hydrogen storage materials in the future.Figure optionsDownload full-size imageDownload as PowerPoint slide