Prediction of hydrogen storage properties of Zr-based MOFs

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 H-2 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. (C) 2016 Elsevier B.V. All rights reserved.