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<p>This work reports a comparative analysis of Carbon dioxide (CO<sub>2</sub>) adsorption in three different pore-sized Metal organic frameworks (MOFs) named MOF-5, ZIF-8 and UiO-66. The Grand Canonical Monte Carlo (GCMC) simulations have been performed between temperature ranges 258–323&#xa0;K under 0–30&#xa0;bar pressure to examine the CO<sub>2</sub> adsorption capacity of the three MOFs.The adsorption isotherms and isosteric heat of adsorption across the three MOFs have been studied to understand their gas storage capacities and adsorption mechanisms. It is observed that MOF-5 outperforms UiO-66 and ZIF-8 in CO<sub>2</sub> adsorption under high pressure at all temperatures. At ambient conditions (298&#xa0;K and 1&#xa0;bar), UiO-66 is found to be the best adsorber among the studied MOFs. This study establishes a structure adsorption analysis, linking pore architecture and chemistry with CO<sub>2</sub> uptake behaviour.</p>

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Microscopic adsorption of CO2 in metal organic frameworks (MOF-5, ZIF-8 and UiO-66) by grand canonical Monte Carlo simulation: A comparative analysis

  • 期刊论文

  • 发表日期：

    2025年11月16日

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  • Subhayu Choudhury,
  • Sakti Pada Shit,
  • Esa Bose,
  • Sudipta Pal

摘要

This work reports a comparative analysis of Carbon dioxide (CO2) adsorption in three different pore-sized Metal organic frameworks (MOFs) named MOF-5, ZIF-8 and UiO-66. The Grand Canonical Monte Carlo (GCMC) simulations have been performed between temperature ranges 258–323 K under 0–30 bar pressure to examine the CO2 adsorption capacity of the three MOFs.The adsorption isotherms and isosteric heat of adsorption across the three MOFs have been studied to understand their gas storage capacities and adsorption mechanisms. It is observed that MOF-5 outperforms UiO-66 and ZIF-8 in CO2 adsorption under high pressure at all temperatures. At ambient conditions (298 K and 1 bar), UiO-66 is found to be the best adsorber among the studied MOFs. This study establishes a structure adsorption analysis, linking pore architecture and chemistry with CO2 uptake behaviour.