Abstract
The influence of adsorbed CO2 molecules on the lattice structure of ZIF-90 has been examined. Parameters verified by adsorption simulations have been used. Two lattice structures corresponding to so-called gate opening can be observed depending upon the amount of adsorbed guest molecules and the temperature. A transition region has been found in which both of the structures appear temporarily leading to broad statistical distributions of window diameters. Diameters up to 4.43 Å are found. An increased window diameter is observed at high temperature even for the empty lattice.
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Acknowledgements
Authors thank Malaysia-Thailand Joint Authority (MTJA) Research Cess Fund (RCF) and Thailand Research Fund and Office of the Higher Education Commission (MRG 6180001) for financial support. T.C. would like to thank Center of Excellence for Innovation in Chemistry (PERCH-CIC), Office of the Higher Education Commission, Ministry of Education (OHEC) Research and Development Institute Ramkhamhaeng University for support and also thank ASEAN-European Academic University Network (ASEA-UNINET) in Austria for giving a chance to visit and use computer time and facilities and hospitality at Vienna Scientific Cluster (VSC2) by Prof. Dr. Peter Wolschann.
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Ploymeerusmee, T., Fritzsche, S., Hannongbua, S. et al. CO2 induced swing effect at imidazolate of zeolitic imidazolate framework-90 using molecular simulations. Theor Chem Acc 138, 118 (2019). https://doi.org/10.1007/s00214-019-2501-7
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DOI: https://doi.org/10.1007/s00214-019-2501-7