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Adsorption of hydrogen and carbon dioxide in zeolitic imidazolate framework structure with SOD topology: experimental and modelling studies

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Abstract

The aim of this work is to develop insights into adsorption of hydrogen and carbon dioxide in a zeolitic imidazolate framework, ZIF-8, using high-pressure adsorption studies, adsorption isotherm model fitting, and DFT investigation of preferential adsorption sites and binding energies. The robustness of ZIF series metal–organic frameworks has drawn interest towards its utility in large scale applications in gas storage and separation. We use room temperature synthesis of ZIF-8 using DMF as a solvent, and benchmarked it against typical solvothermal synthesis. The resulting material is characterized using XRD, SEM, TG–DSC and N2 adsorption isotherm. High-pressure volumetric adsorption of the activated materials is conducted to analyze the hydrogen and carbon dioxide storage capacities up to 50 and 40 bar, respectively. ZIF-8 shows maximum H2 storage capacity of 3.13 wt% at 50 bar and 77 K, and CO2 storage capacity of 46 wt% at 40 bar and 300 K. The parameters of Unilan adsorption isotherm are estimated from the equilibrium adsorption data and isosteric heats of adsorption for H2 and CO2 on ZIF-8 are computed. DFT calculations are used to obtain preferential adsorption sites of H2 and CO2. Adsorption enthalpy values were calculated from DFT as − 7.08 and − 25.98 kJ/mol, respectively for H2 and CO2 at the most preferred sites. We found a close agreement between isosteric heat of adsorption of hydrogen (− 4.68 kJ/mol) and the enthalpy of hydrogen adsorption from DFT (− 6.04 kJ/mol) at 77 K.

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Acknowledgements

The authors thank DST-SERB for supporting NCCR, IIT-Madras. One of the authors (P.S.) thank MNRE for financial support under Grant: 103/140/2008-NT. JJV acknowledges financial support from IIT-Madras for the work. The DFT calculations were performed on the IITM-HPC.

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Authors and Affiliations

  1. National Centre for Catalysis Research and Department of Chemical Engineering, Indian Institute of Technology-Madras, Chennai, 600036, India

    Rimita Bose, Palla Sridhar, Jithin J. Varghese & Niket S. Kaisare

  2. National Centre for Catalysis Research and Department of Chemistry, Indian Institute of Technology-Madras, Chennai, 600036, India

    Jayashree Ethiraj & Parasuraman Selvam

  3. School of Chemical Engineering and Analytical Science, The University of Manchester, Manchester, M13 9PL, UK

    Parasuraman Selvam

  4. Department of Chemical and Process Engineering, University of Surrey, Guildford, Surrey, GU2 7XH, UK

    Parasuraman Selvam

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  1. Rimita Bose
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Bose, R., Ethiraj, J., Sridhar, P. et al. Adsorption of hydrogen and carbon dioxide in zeolitic imidazolate framework structure with SOD topology: experimental and modelling studies. Adsorption 26, 1027–1038 (2020). https://doi.org/10.1007/s10450-020-00219-2

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