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Experimental and molecular simulation studies of CO2 adsorption on zeolitic imidazolate frameworks: ZIF-8 and amine-modified ZIF-8

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Abstract

ZIF-8 has been rapidly developed as a potential candidate for CO2 capture due to its low density, high surface area, and robust structure. Considering the electron-donating effect of amino functional groups, amino-modification is expected to be an efficient way to improve CO2 adsorption of ZIF-8. In this work, grand canonical Monte Carlo (GCMC) simulation was performed to study the CO2 adsorption isotherm based on ZIF-8, ZIF-8-NH2, and ZIF-8-(NH2)2. ZIF-8 was synthesized and CO2 adsorption isotherms based on ZIF-8 was measured. The experimental surface area, pore volume, and CO2 adsorption isotherm were used to validate the force field. Adsorptive capacity of ZIF-8-NH2, and ZIF-8-(NH2)2 were first estimated. The GCMC simulation results indicated that the order of increasing CO2 capacity of the ZIF-8 in the lower pressure regime is: ZIF-8 < ZIF-8-NH2 < ZIF-8-(NH2)2, and in the high pressure is: ZIF-8 < ZIF-8-(NH2)2 < ZIF-8-NH2. New adsorption sites can be generated with the existence of-NH2 groups. In addition, for non-modified and amino-modified ZIF-8, it was the first time to use density functional theory (DFT) calculations to investigate their CO2 adsorption sites and CO2 binding energies. The present work indicates that appropriate amine-functionalized can directly enhanced CO2 capacity of ZIF-8.

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Acknowledgements

Financial support from the National Natural Science Foundation of China (Nos. 20936001 and 21176084), and Guangdong Natural Science Foundation (S2011030001366) are gratefully acknowledged.

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  1. School of Chemistry and Chemical Engineering, South China University of Technology, Guangzhou, 510641, China

    Defei Liu, Yongbiao Wu, Qibin Xia, Zhong Li & Hongxia Xi

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  1. Defei Liu
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  2. Yongbiao Wu
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Correspondence to Hongxia Xi.

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Liu, D., Wu, Y., Xia, Q. et al. Experimental and molecular simulation studies of CO2 adsorption on zeolitic imidazolate frameworks: ZIF-8 and amine-modified ZIF-8. Adsorption 19, 25–37 (2013). https://doi.org/10.1007/s10450-012-9407-1

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