Arsawang, Uthumporn

Caro, Jürgen

Fritzsche, Siegfried

Hannongbua, Supot

Janke, Wolfhard

Remsungnen, Tawun

English

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The Open-Access Journal for the Basic Principles of Diffusion Theory, Experiment and ApplicationStructural and transport properties of hydrogen in ZIF-22Uthumporn Arsawang1∗, Siegfried Fritzsche1, Wolfhard Janke1, Jürgen Caro2,Tawun Remsungnen3, Supot Hannongbua4,51Universität Leipzig, Institute for Theoretical Physics, Leipzig, Germany2Leibniz University Hannover, Institute of Physical Chemistry and Electrochemistry,Hannover, Germany3Khon Kaen University, Department of Mathematics, Khon Kaen, Thailand4Chulalongkorn University, Computational Chemistry Unit Cell (CCUC),Department of Chemistry, Bangkok, Thailand5Chulalongkorn University, Metallurgy and Materials Science Research Institute (MMRI),Bangkok, Thailand∗uarsawang@gmail.comZIF-22 which has a structure similar to A zeolites [1, 2] is investigated in this work because of of itshigh selectivity for hydrogen with respect to other gases [1]. By using Molecular Dynamics simulationswith the DL POLY package, structural and dynamical properties of hydrogen adsorbed in ZIF-22 areexamined.Moreover, the adsorption of hydrogen in ZIF-22 is simulated by Gibbs-ensemble Monte-Carlo simula-tion studies.Figure 1: The density plot of hydrogen in one of the cavities of ZIF-22The small window size turns out to be the most important reason for the high selectivity. The resultsare compared with experiments [1] and they are discussed by means of spatial density distributions,radial correlation functions and mean square displacements.References[1] A. Huang, H. Bux, F. Steinbach, J. Caro: Molecular-sieve membrane with hydrogen permselec-tivity: ZIF-22 in LTA topology prepared with 3-aminopropyltriethoxysilane as covalent linker.Angewandte Chemie International Edition 49, 4958–4961 (2010)brought to you by COREView metadata, citation and similar papers at core.ac.ukprovided by Qucosa - Publikationsserver der Universität Leipzig[2] H. Hayashi, A.P. Côté, H. Furukawa, M. O’Keeffe: Zeolite A imidazolate frameworks. NatureMaterials 6, 501–506 (2007)

Structural and transport properties of hydrogen in ZIF-22

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Structural and transport properties of hydrogen in ZIF-22

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