CO2 adsorption and separation properties of M-MOF-74 materials determined by molecular simulation
نویسندگان
چکیده
This study simulated the adsorption and separation of CO2 by metal-organic frameworks material M-MOF-74, established skeleton model M-MOF-74 series adsorbent, calculated pure component gas CO2/N2 mixed on MMOF- 74 adsorbent grand canonical Monte Carlo method. Among performances MOF-74 materials with metal centers Mg, Co, Ni, Zn, Mg-MOF-74 had highest capacity, selection coefficient heat. When was adsorbed, law consistent that adsorption. The size heat similar to amount. Our findings demonstrated interaction between framework is greater than N2. main factor affecting amount, which reveals strong influence central atoms amount provide new ideas for design efficient materials. Cited as: Deng, J., Zhao, G., Zhang, L., Ma, H., Rong, Y. properties determined molecular simulation. Capillarity, 2023, 6(1): 13-18. https://doi.org/10.46690/capi.2023.01.02
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ژورنال
عنوان ژورنال: Capillarity
سال: 2023
ISSN: ['2652-3310', '2709-2119']
DOI: https://doi.org/10.46690/capi.2023.01.02