CO₂ capture and separation over N₂ and CH₄ in MFM-300(In, Al, Ga, and In-3N) were investigated by grand canonical Monte Carlo (GCMC) simulations. Results showed that four nanoporous MFM-300 materials could construct a feasible CO₂ adsorption environment with suitable surface area, pore size, and porosity. MFM-300(In) exhibited an excellent CO₂ adsorption uptake of 8.0 mmol g⁻¹ at 298 K and 1.0 bar. At the low pressures, the CO₂ adsorption uptake was in the sequence of MFM-300(In) > MFM-300(Al) > MFM-300(Ga) > MFM-300(In-3N) with the sharp “ramp-up” type selectivity. At the equilibrium state, the selectivities of CO₂/N₂ and CO₂/CH₄ in MFM-300(In) reached up to 300 and 120, respectively. The adsorption heat and interactions of CO₂-CO₂ and CO₂–framework were then analyzed to elucidate the adsorption ability, adsorption uptake, selectivity, and interaction mode of three gases in four MFM-300 materials. This work highlighted the potential nanoporous materials of MFM-300(In, Al, Ga, and In-3N) for CO₂ capture and separation over N₂ and CH₄.

通过经典正则蒙特卡罗（GCMC）模拟研究了MFM-300（In，Al，Ga和In-3N）中N ₂和CH _4上的CO ₂捕获和分离。结果表明，四种纳米多孔MFM-300材料可以构建具有合适的表面积，孔径和孔隙率的可行的CO ₂吸附环境。MFM-300（In）在298 K和1.0 bar下表现出8.0 mmol g ^-1的出色CO ₂吸附吸收率。在低压下，CO _2的吸收吸收顺序为：MFM-300（In）> MFM-300（Al）> MFM-300（Ga）> MFM-300（In-3N），并带有尖锐的“斜坡”。向上”类型选择性。在平衡状态下，CO ₂ / N ₂的选择性MFM-300（In）中的CO ₂ / CH ₄分别达到300和120。然后分析了吸附热以及CO ₂ -CO ₂和CO _2-骨架的相互作用，以阐明四种MFM-300材料中三种气体的吸附能力，吸附吸收率，选择性和相互作用模式。这项工作突出了MFM-300（In，Al，Ga和In-3N）潜在的纳米孔材料，可用于在N ₂和CH _4上捕获和分离CO ₂。