2026-10-11T10:43:18Z https://www.scidb.cn/oai

10.57760/sciencedb.j00203.00053 2026-05-25T16:23:51Z

2026-05-25 Structure–Activity Relationship of Critical Pore Size for Radon Adsorption in Porous Materials doi:10.57760/sciencedb.j00203.00053 en To elucidate the structure-performance relationship between pore structure and radon adsorption in porous materials, this study investigated the radon adsorption behavior of porous materials through theoretical simulation and experimental testing. Theoretically, the Grand Canonical Monte Carlo (GCMC) method was employed to construct models of graphite slit pores (4-20 Å), irregular pore channels, and oxygen-containing group-modified pore channels to simulate radon adsorption behavior. Experimentally, molecular sieves with typical pore size characteristics (3A, 4A, 5A, ZSM-5, and 13X) were selected for pore structure characterization and radon adsorption experiments. The simulation results showed that 5-6 Å narrow micropores exhibited the highest adsorption capacities (8.32 and 7.86 mmol/g) due to the pore confinement effect. Irregular pore channels within the effective micropore range still maintained high-efficiency radon adsorption, while constricted pore channels and transport pore channels showed degraded performance due to blocked accessibility and insufficient confinement effect, respectively. In addition, oxygen-containing functional groups (hydroxyl groups) enhanced radon adsorption via the polar induction effect, yet the material performance was deteriorated by the competitive adsorption of water molecules in actual humid environments. The experimental results confirmed that 3A and 4A molecular sieves, with pore sizes smaller than the kinetic diameter of radon (4.17 Å), only presented surface adsorption with extremely low adsorption coefficients (0.1-0.12 L/g). By contrast, the pore size-matched 5A and ZSM-5 molecular sieves achieved a significant increase in adsorption coefficients, up to 0.37-0.48 L/g. Pearson correlation analysis revealed that the radon adsorption coefficient had a significantly positive correlation with the volume of 5-6 Å effective micropores, but only a weak correlation with the specific surface area. The above experimental and simulation results collectively demonstrate that 5-6 Å is the critical pore size for radon adsorption in porous materials, and increasing the effective micropore volume can improve radon adsorption capacity. This work provides a theoretical basis for the optimal pore structure design of high-efficiency radon removal materials. Radon adsorption; Porous materials; Critical pore size; Grand canonical Monte Carlo tang zeng ming Xiao Detao Wang Fuxing Cheng Weiqing PUBLIC https://opendatacommons.org/licenses/by/1-0/ dataset Science Data Bank