Atomic-scale modelling is a powerful tool able to predict adsorption and transport properties of gases in metal-organic frameworks (MOFs). In this work we predict the key adsorption and transport properties for hydrogen storage applications, by investigating a series of recentlysynthesized zirconium based MOFs. These MOFs consists of an inorganic brick (Zr6O4(OH)4(CO2)12) that binds to organic linkers (1,4-benzene-dicarboxylate and 4,4'-biphenyl-dicarboxylate) to form the MOFs: UiO-66 and UiO-67. These materials are of particular interestbecause of their, comparatively to other MOFs, superior thermal stability (being stable to above 500 �C). For the UiO series of MOFs we will present results from Grand Canonical Monte Carlo simulations of adsorption isotherms. Excellent agreement is found with available experiments in several cases. In addition, the atomic-scale modelling provides molecular level details that are difficult to study with experiments.We have paid particular attention to the quality of commonly used force fields and hydrogenpotentials. From this we draw conclusions on the suitability of the different interaction potentials for describing the adsorption of hydrogen in the UiO MOFs.

Atomic-scale modelling of hydrogen storage in the UiO-66 and UiO-67 metal-organic frameworks

247th National Meeting (2014)

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