Hydrogen storage materials for fuels cells became an important research topic due to the increasing demand of clean and efficient alternatives of fossil fuels. Metal-organic frameworks (MOFs) in this regard have attracted great deal of attention because of their topologies and potential applications such as hydrogen storage. In order to build MOF based materials with high gas storage capacity it is essential to have a molecular level understanding of interactions between gas molecules and the porous framework.

 In our group, we are trying to predict gas adsorption capability of different MOF materials using ab-initio quantum chemical calculation and grand canonical Monte Carlo (GCMC) simulation.

We are performing calculation on gas adsorption of a reported fluorinated F-MOF-4 and Mg-MOF with different ligands. Fluorinated MOFs supposed to have more gas adsorption capability than their non-fluorinated counterparts (-CF₃ groups replaced by –CH₃). We have done ab-initio quantum chemical calculation on clusters cut from F-MOF-4 and its non-fluorinated hypothetically generated counterparts. The adsorption energy for H₂ molecules on these clusters shows that the non-fluorinated counterpart adsorbs in a localized manner. Whereas adsorption energies at different positions of F-MOF-4 cluster shows H₂   molecules can bind in different sites on the cluster.