CO2 adsorption and separation properties of M-MOF-74 materials determined by molecular simulation
Abstract view|0|times PDF download|0|times
Abstract
This study simulated the adsorption and separation of CO2 by the metal-organic frameworks material M-MOF-74, established the skeleton model of M-MOF-74 series adsorbent, and calculated the adsorption of CO2 pure component gas and CO2/N2 mixed gas on MMOF- 74 series adsorbent by the grand canonical Monte Carlo method. Among the CO2 adsorption performances of MOF-74 materials with metal centers of Mg, Co, Ni, and Zn, Mg-MOF-74 had the highest CO2 adsorption capacity, adsorption selection coefficient and adsorption heat. When mixed gas was adsorbed, the law of CO2 adsorption was consistent with that of pure CO2 adsorption. The size law of adsorption heat on MOF-74 was similar to that of adsorption amount. Our findings demonstrated that the interaction between the metal-organic framework material and CO2 is greater than that between the material and N2. The interaction between the gas and the MOF-74 series adsorbent was the main factor affecting the adsorption amount, which reveals the strong influence of metal central atoms on the amount of gas adsorption. Our findings provide new ideas for the design of efficient adsorbent materials.
Document Type: Original article
Cited as: Deng, J., Zhao, G., Zhang, L., Ma, H., Rong, Y. CO2 adsorption and separation properties of M-MOF-74 materials determined by molecular simulation. Capillarity, 2023, 6(1): 13-18. https://doi.org/10.46690/capi.2023.01.02
Keywords
Full Text:
PDFReferences
Akkermans, R. L. C., Spenley, N. A., Robertson, S. H. Monte Carlo methods in materials studio. Molecular Simulation, 2013, 39(14-15): 1153-1164.
Bae, T., Long, J. R. CO2/N2 separations with mixed-matrix membranes containing Mg2(dobdc) nanocrystals. Energy & Environmental Science, 2013, 6(12): 3565-3569.
Bergmann, J., Stein, K., Kobalz, M., et al. A series of isomorphous metal-organic frameworks with rtl topology-Metal distribution and tunable sorption capacity via substitution of metal ions. Microporous and Mesoporous Materials: The Offical Journal of the International Zeolite Association, 2015, 216: 56-63.
Caskey, S. R., Wong-Foy, A. G., Matzger, A. J. Dramatic tuning of carbon dioxide uptake via metal substitution in a coordination polymer with cylindrical pores. Journal of the American Chemical Society, 2008, 130(33): 10870-10871.
Chen, D. L., Shang, H., Zhu, W., et al. Reprint of: Transient breakthroughs of CO2/CH4 and C3H6/C3H8 mixtures in fixed beds packed with Ni-MOF-74. Chemical Engineering Science, 2015, 124: 109-117.
Choi, I., Jung, Y. E., Yoo, S. J., et al. Facile synthesis of M-MOF-74 (M = Co, Ni, Zn) and its application as an electrocatalyst for electrochemical CO2 conversion and H2 production. Journal of Electrochemical Science and Technology, 2017, 8(1): 61-68.
Dietzel, P. D. C., Morita, Y., Blom, R., et al. An in situ high-temperature single-crystal investigation of a dehydrated metal-organic framework compound and field-induced magnetization of one-dimensional metal-oxygen chains. Angewandte Chemie International Edition, 2005, 44(39): 6354-6358.
Hua, Y., Dong, F. How can new energy vehicles become qualifed relays from the perspective of carbon neutralization? Literature review and research prospect based on the CiteSpace knowledge map. Environmental Science and Pollution Research, 2022, 29: 55473-55491.
Kuppler, R. J., Timmons, D. J., Fang, Q., et al. Potential applications of metal-organic frameworks. Coordination Chemistry Reviews, 2009, 253(23-24): 3042-3066.
Liu, Y., Wang, Z., Zhou, H. Recent advances in carbon dioxide capture with metal-organic frameworks. Greenhouse Gases: Science and Technology, 2012, 2(4): 239-259.
Mayo, S. L., Olafson, B. D., Goddard, W. A. DREIDING: A generic force field for molecular simulations. The Journal of Physical Chemistry, 1990, 94(26): 8897-8909.
Meconi, G. M., Zangi, R. Adsorption-induced clustering of CO2 on graphene. Physical Chemistry Chemical Physics, 2020, 22: 21031-21041.
Millward, A. R., Yaghi, O. M. Metal-organic frameworks with exceptionally high capacity for storage of carbon dioxide at room temperature. Journal of the American Chemical Society, 2005, 127(51): 17998-17999.
Pham, T. H., Lee, B. K., Kim, J., et al. Enhancement of CO2 capture by using synthesized nano-zeolite. Journal of the Taiwan Institute of Chemical Engineers, 2016, 64: 220-226.
Potoff, J. J., Siepmann, J. I. Vapor-liquid equilibria of mixtures containing alkanes, carbon dioxide, and nitrogen. AIChE Journal, 2001, 47(7): 1676-1682.
Rappe, A. K., Casewit, C. J., Colwell, K. S., et al. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. Journal of the American Chemical Society, 1992, 114(25): 10024-10035.
Singh, G., Lee, J., Karakoti, A., et al. Emerging trends in porous materials for CO2 capture and conversion. Chemical Society Reviews, 2020, 49: 4360-4404.
Sun, X., Sun, L., Zhang, H., et al. The progress of foreign automobile carbon emission standards and its enlightenment to China. China Standardization, 2022, 11: 77-83. (in Chinese)
Yang, J., Ding, Y., Liao, Q., et al. CO2 adsorption and separation in Br-group-modified Mg-MOF-74. Journal of Thermal Science and Technology, 2018, 17(3): 185-190. (in Chinese)
Yang, X., Feng, L., Wei, P., Automobile exhaust pollution and its harm. Frontier Science, 2012, 6(3): 10-22. (in Chinese)
Yazaydın, A. Ö., Snurr, R. Q., Park, T. H., et al. Screening of metal-organic frameworks for carbon dioxide capture from flue gas using a combined experimental and modeling approach. Journal of the American Chemical Society, 2009, 131(51): 18198-18199.
Yu, J., Balbuena, P. B. How impurities affect CO2 capture in metal-organic frameworks modified with different functional groups. ACS Sustainable Chemistry & Engineering, 2015, 3(1): 117-124.
Zhen, L., Lu, W., Kong, X., et al. Onsite CO2 capture from flue gas by an adsorption process in a coal-fired power plant. Industrial & Engineering Chemistry Research, 2012, 51(21): 7355-7363.
Refbacks
- There are currently no refbacks.
Copyright (c) 2023 The Author(s)
This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.