Adsorption-Induced Structural Transition of ZIF-8: A Combined Experimental and Simulation Study
作者： Hideki Tanaka , Shuji Ohsaki , Shotaro Hiraide , Daigo Yamamoto , Satoshi Watanabe
DOI: 10.1021/JP500931G
关键词:
摘要: Zeolitic imidazolate framework-8 (ZIF-8) has a “gate-opening” framework with narrow pore apertures that swing open by reorientation of 2-methylimidazolate (MeIM) linkers enforced guest adsorption. The present study aimed to employ free energy analysis provide insight into the mechanism adsorption-induced structural transition results from MeIM linkers. We combined experimental Ar adsorption at cryogenic temperatures grand canonical Monte Carlo simulations determine profiles as functions rotational angle linker (θIM) and bulk gas pressure. also estimated fluctuation system, which is crucial discussing metastable state. analysis, for example, 91 K, suggest following conclusions: A gradual up θIM = 10.5° occurs increasing pressure followed spontaneous transiti...
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sci-hub.se 参考文章(50)
B. Delley, An all‐electron numerical method for solving the local density functional for polyatomic molecules Journal of Chemical Physics. ,vol. 92, pp. 508- 517 ,(1990) , 10.1063/1.458452
David Fairen-Jimenez, Raimondas Galvelis, Antonio Torrisi, Alistair D. Gellan, Michael T. Wharmby, Paul A. Wright, Caroline Mellot-Draznieks, Tina Düren, Flexibility and swing effect on the adsorption of energy-related gases on ZIF-8: combined experimental and simulation study. Dalton Transactions. ,vol. 41, pp. 10752- 10762 ,(2012) , 10.1039/C2DT30774J
B. Delley, From molecules to solids with the DMol3 approach Journal of Chemical Physics. ,vol. 113, pp. 7756- 7764 ,(2000) , 10.1063/1.1316015
Giovanni Garberoglio, Simone Taioli, Modeling flexibility in metal–organic frameworks: Comparison between Density-Functional Tight-Binding and Universal Force Field approaches for bonded interactions Microporous and Mesoporous Materials. ,vol. 163, pp. 215- 220 ,(2012) , 10.1016/J.MICROMESO.2012.07.026
Ryohei Numaguchi, Hideki Tanaka, Satoshi Watanabe, Minoru T. Miyahara, Simulation study for adsorption-induced structural transition in stacked-layer porous coordination polymers: equilibrium and hysteretic adsorption behaviors. Journal of Chemical Physics. ,vol. 138, pp. 054708- 054708 ,(2013) , 10.1063/1.4789810
Hai-chao Guo, Fan Shi, Zheng-fei Ma, Xiao-qin Liu, Molecular Simulation for Adsorption and Separation of CH4/H2 in Zeolitic Imidazolate Frameworks Journal of Physical Chemistry C. ,vol. 114, pp. 12158- 12165 ,(2010) , 10.1021/JP908978Q
Rahul Banerjee, Anh Phan, Bo Wang, Carolyn Knobler, Hiroyasu Furukawa, Michael O'Keeffe, Omar M. Yaghi, High-throughput synthesis of zeolitic imidazolate frameworks and application to CO2 capture. Science. ,vol. 319, pp. 939- 943 ,(2008) , 10.1126/SCIENCE.1152516
Michael C. McCarthy, Victor Varela-Guerrero, Gregory V. Barnett, Hae-Kwon Jeong, Synthesis of zeolitic imidazolate framework films and membranes with controlled microstructures. Langmuir. ,vol. 26, pp. 14636- 14641 ,(2010) , 10.1021/LA102409E
David Bousquet, François-Xavier Coudert, Alexandre G. J. Fossati, Alexander V. Neimark, Alain H. Fuchs, Anne Boutin, Adsorption induced transitions in soft porous crystals: an osmotic potential approach to multistability and intermediate structures. Journal of Chemical Physics. ,vol. 138, pp. 174706- ,(2013) , 10.1063/1.4802888
Marie Jeffroy, François-Xavier Coudert, Anne Boutin, Alain H. Fuchs, Caroline Mellot-Draznieks, Thermodynamics of guest-induced structural transitions in hybrid organic-inorganic frameworks. Journal of the American Chemical Society. ,vol. 130, pp. 14294- 14302 ,(2008) , 10.1021/JA805129C