Revealing the structure–property relationship of all-silica zeolites for the carbon dioxide capture: a high throughput screening study

Liu Xiuying, Hao Chen, Junpeng Yuan, Jilong Huang, Xiaodong Li, Jing-Zhi Yu
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Abstract

Abstract The structural parameters and performance evaluation metrics of 242 promising all-silica zeolites to rank and screen out the top candidates for CO2/N2 separation are obtained by using molecular simulations combined with high-throughput calculations. By setting the pore size range of the material, three top zeolites with the highest adsorption selectivity for CO2 molecules are screened to further investigate the adsorption and separation for CO2 and N2 molecules. The GCMC method was used to calculate the adsorption isotherm, heat of adsorption, adsorption selectivity and centroid distribution density under different feed ratios of CO2/N2 mixed components. The zeolite exhibits a high CO2 adsorption capacity with the maximum pore size of 4–8 Å, the surface area of 1400 m2/g and the pore volume of 0.2–0.4 cm3/g, and best adsorption selectivity for CO2 at the pore size of 4 Å and pore volume of 0.2 cm3/g in the CO2/N2 mixed systems. Zeolite has higher adsorption selectivity for CO2 with low amount of CO2, which is favorable for the removal of a small amount of CO2 molecules. The geometrical structure of the material plays an important role for the adsorption capacity and spatial distribution of the adsorbate molecules in all-silicon zeolites.
揭示用于二氧化碳捕获的全硅沸石的结构-性能关系:高通量筛选研究
摘要采用分子模拟与高通量计算相结合的方法,获得242种有前途的全硅分子筛的结构参数和性能评价指标,对CO2/N2分离的最佳候选分子筛进行排序和筛选。通过设置材料的孔径范围,筛选出对CO2分子吸附选择性最高的3种顶级沸石,进一步研究其对CO2和N2分子的吸附与分离。采用GCMC法计算了不同进料比下CO2/N2混合组分的吸附等温线、吸附热、吸附选择性和质心分布密度。该分子筛具有较高的CO2吸附能力,最大孔径为4 ~ 8 Å,比表面积为1400 m2/g,孔体积为0.2 ~ 0.4 cm3/g,在CO2/N2混合体系中,孔径为4 Å,孔体积为0.2 cm3/g时对CO2的吸附选择性最好。沸石对低浓度CO2具有较高的吸附选择性,有利于少量CO2分子的脱除。材料的几何结构对吸附物分子在全硅分子筛中的吸附能力和空间分布起着重要的作用。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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