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Influence of As-Formed Metal-Oxide in Non-Activated Water-Unstable Organometallic Framework Pores as Hydrolysis Delay Agent: Interplay Between Experiments and DFT Modeling

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Abstract

In this work, a new strategy to increase the stability of humid-unstable MOFs in humid environment has been investigated. Among many known humid-unstable MOFs, MOF-5 has been selected due to its unique properties. The present work quantifies the influence of exposure to humid environment on the properties of MOF-5 as a function of relative humidity, exposure time and activation process. The activated and non-activated MOF-5 s are directly compared considering their humid stability for the first time. The properties examined include PXRD, TGA, SEM, and BET surface area. Moreover, the water adsorption isotherms are obtained using a gravimetric method at 22 °C using RH up to 87% and both A-MOF-5 and NA-MOF-5 showed type V isotherm. According to the results obtained, water vapor adsorption on NA-MOF-5 starts faster than that of A-MOF-5. Also, the uptake saturation of water vapor on NA-MOF-5 is about 80% higher than that of A-MOF-5. According to results obtained, in contrast to A-MOF-5, the water adsorbed in NA-MOF-5 will not lead to hydrolysis. Prior to exposure, the calculated BET surface area for A-MOF-5 and NA-MOF-5 was 2460 and 1134 m2/g, respectively. For A-MOF-5, after exposure times of up to 72 h, the BET surface area in RH = 45% reduced to about 1220 m2/g, and in RH = 65%, because of the destruction of the crystal structure, surprisingly it reduced to 36 m2/g. Also, for NA-MOF-5, relatively small changes in BET surface area were observed for exposure times of up to 72 h (RH = 45 and 65%). According to experimental results, deformation of A-MOF-5 after 72 h exposure to RH = 65% is quite obvious and the initial structure of A-MOF-5 is not recovered even by re-activation process. The results of BET surface area for activated NA-MOF-5 indicate that the high quality of MOF-5 can be obtained by activation of final humidity exposed NA-MOF-5. According to DFT-based computational results, the as-formed ZnO will act as a delayed species for hydrolysis and destruction of the NA-MOF-5 structure.

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Acknowledgements

The authors acknowledge Iran Nanotechnology Initiative Council for financial support.

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Authors and Affiliations

  1. Chemical Engineering Department, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, Iran

    Mehrzad Arjmandi & Mahdi Pourafshari Chenar

  2. Research Center of Membrane Processes and Membrane, Faculty of Engineering, Ferdowsi University of Mashhad, Mashhad, Iran

    Mehrzad Arjmandi & Mahdi Pourafshari Chenar

  3. Membrane Research Group, Nanotechnology Research Institute, Babol Noshirvani University of Technology, Babol, Iran

    Majid Peyravi & Mohsen Jahanshahi

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  1. Mehrzad Arjmandi
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Correspondence to Mahdi Pourafshari Chenar.

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Arjmandi, M., Pourafshari Chenar, M., Peyravi, M. et al. Influence of As-Formed Metal-Oxide in Non-Activated Water-Unstable Organometallic Framework Pores as Hydrolysis Delay Agent: Interplay Between Experiments and DFT Modeling. J Inorg Organomet Polym 29, 178–191 (2019). https://doi.org/10.1007/s10904-018-0977-6

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