Nanostructures of Ionic Liquids Confined in Pores of SBA-15: Insights from Experimental Studies and Mean-Field Density Functional Theory
Nanostructures of Ionic Liquids Confined in Pores of SBA-15: Insights from Experimental Studies and Mean-Field Density Functional Theory
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DOI：
10.1021/acs.jpcc.1c06592
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发表时间：
2021-09
期刊：
影响因子：
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通讯作者：
Dmitry N. Lapshin;A. Gromov;E. Campbell;L. Sarkisov
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作者：
Dmitry N. Lapshin;A. Gromov;E. Campbell;L. Sarkisov
氮物理吸附实验结合孔结构的非局域密度泛函理论分析和平均场密度泛函理论 (MFDFT) 揭示了介孔有序二氧化硅 SBA-15 中离子液体 (IL) 的排列。在简单晶格模型上使用 MFDFT，我们概述了孔隙内 IL 分布的可能情况以及它们产生的条件。 MFDFT 对这些用离子液体修饰的孔结构模型的氮吸附预测与实验结果定性一致。他们证明，SBA-15 孔内 IL 的分布对固液相互作用敏感，导致不同负载的结构。这项研究还推荐 MFDFT 和晶格模型作为解释氮吸附行为的强大框架，它补充了现有的理论和实验技术来表征负载离子液体的结构。
The arrangement of ionic liquids (ILs) within mesoporous ordered silica SBA-15 is revealed from nitrogen physisorption experiments combined with non-local density functional theory analysis of the pore structure and mean-field density functional theory (MFDFT). Using MFDFT on simple lattice models, we outline possible scenarios for IL distributions within the pores and conditions under which they originate. MFDFT predictions for nitrogen adsorption on these models of pore structures modified with ILs are in qualitative agreement with the experimental results. They demonstrate that the distribution of the ILs inside the pores of SBA-15 is sensitive to solid–fluid interactions, leading to different structures as a function of loading. This study also recommends the MFDFT and lattice models as a powerful framework for the interpretation of nitrogen sorption behavior, which complements the existing theoretical and experimental techniques to characterize the structure of supported ILs.