(214o) Atomic-Scale Modelling of Hydrogen Storage in a Series of Metal-Organic Frameworks

Atomic-scale modelling of hydrogen storage in a series of metal-organic frameworks

Stefan Andersson and Per-Erik Larsson

SINTEF Materials and Chemistry, P.O. Box 4760, 7465 Trondheim, Norway

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 recently synthesized zirconium based MOFs. These MOFs consists of an inorganic brick (Zr₆O₄(OH)₄(CO₂)₁₂) that binds to organic linkers (1,4-benzene-dicarboxylate, 4,4'-biphenyl-dicarboxylate and terphenyl dicarboxylate) to form the three MOFs: UiO-66, UiO-67 and UiO-68. These materials are of particular interest because of their, relative 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 and Molecular Dynamics simulations of key parameters such as adsorption isotherms and diffusion coefficients. 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.