Abstract Pore structure characterization plays a crucial role in the optimization of adsorption properties of nanoporous carbons employed for water purification, gas and liquid phase separations, carbon dioxide reduction, energy storage, and other applications. Here, we present an original methodology for evaluating the pore size distribution in carbons in a wide range of micro- and mesopores from 0.385 to 10 nm from the single isotherm of high-pressure adsorption of CO2 at 273 K. The proposed method is based on the reference theoretical isotherms calculated by Monte Carlo simulations in model pores of slit-shaped and cylindrical geometry. The relationship between the pore size and the pore filling pressure is established. Special attention is given to the predicting of the capillary condensation transitions in mesopores by using the meso-canonical ensemble (gauge cell) Monte Carlo simulations. The proposed technique is demonstrated and verified against the conventional N2 and Ar low temperature adsorption methods drawing on the example of micro-mesoporous carbons of the CMK family. Advantages and limitations of CO2 adsorption characterization of nanoporous materials is discussed and further improvements are proposed.

中文翻译：

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使用 CO2 吸附表征微介孔碳的孔径

摘要 孔结构表征在优化用于水净化、气相和液相分离、二氧化碳还原、能量存储和其他应用的纳米多孔碳的吸附性能中起着至关重要的作用。在这里，我们提出了一种原始方法，用于评估 273 K 下 CO2 高压吸附的单一等温线从 0.385 到 10 nm 的各种微孔和中孔中碳的孔径分布。所提出的方法基于通过蒙特卡罗模拟在狭缝形和圆柱形几何形状的模型孔隙中计算的参考理论等温线。孔隙大小与孔隙充填压力之间的关系成立。特别注意通过使用介孔规范集合（规范单元）蒙特卡罗模拟来预测介孔中的毛细管凝结转变。所提出的技术以 CMK 家族的微介孔碳为例，针对传统的 N2 和 Ar 低温吸附方法进行了演示和验证。讨论了纳米多孔材料的 CO2 吸附表征的优点和局限性，并提出了进一步的改进。