(214o) Atomic-Scale Modelling of Hydrogen Storage in a Series of Metal-Organic Frameworks
AIChE Annual Meeting
2013
2013 AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Poster Session: Computational Molecular Science and Engineering Forum (CoMSEF)
Monday, November 4, 2013 - 6:00pm to 8:00pm
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.
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