Molecular Simulation of Adsorption of CO2 from a Combustion Exhaust Mixture of Zeolites with Different Topological Structures

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Abstract
In this work, a molecular simulation method was used to study the adsorption of seven combustion products (CO2, H2O, SO2, N2, O2, NO and NO2) on three zeolites with different topological structures (4A, MIF and MOR). Adsorption isotherms of pure components and mixtures at a wide range of temperatures (253–333 K) were calculated using the Monte Carlo method, obtaining equilibrium parameters including the adsorption capacity, adsorption heat and energy distribution. The calculation results indicated that 4A zeolite with more micropores has a stronger adsorption performance for CO2. The presence of water significantly reduced the CO2 capture efficiency of the three zeolites, and the CO2 adsorption amount decreased by more than 80%. Adsorption kinetics was studied using the molecular dynamic (MD) method, MFI and MOR, with channel-type pore structures exhibiting stronger gas diffusion performance, though their separation efficiency was not high. A 4A zeolite has the potential for kinetic separation of CO2.
Funding Information
  • Fundamental Research Funds for the Central Universities (FRF-IDRYGD21–02, HNKJ22-H13, KY24033, ZK10202203, ZK70202102, ZK20202202)
  • China Huaneng Group (FRF-IDRYGD21–02, HNKJ22-H13, KY24033, ZK10202203, ZK70202102, ZK20202202)
  • China National Nuclear Corporation Young Talents Project (FRF-IDRYGD21–02, HNKJ22-H13, KY24033, ZK10202203, ZK70202102, ZK20202202)
  • Academic Research Projects of Beijing Union University (FRF-IDRYGD21–02, HNKJ22-H13, KY24033, ZK10202203, ZK70202102, ZK20202202)

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