Li Zezhong John, Srebnik Simcha
Department of Chemical and Biological Engineering, University of British Columbia, 2360 East Mall, Vancouver, BC V6T 1Z3, Canada.
Phys Chem Chem Phys. 2021 May 5;23(17):10311-10320. doi: 10.1039/d0cp06708c.
With an increasing need to develop carbon capture technologies, research regarding the use of cage-based porous materials has garnered great interest. Typically, the study of gas adsorption in porous organic cages (POCs) has focused on the gas uptake inside the cage cavity. By using molecular dynamics simulation, this study reveals the presence of eight sites outside the cavity of a 15-crown-5 ether-substituted imine-linked POC which could enhance carbon dioxide adsorption capacity. Adsorption on these sites is likely stabilized by the functional groups on the cage vertices and the imine groups on the faces of the POC. These external adsorption sites have a higher CO2 adsorption capacity and greater sensitivity to temperature and pressure changes than the sites within the cage cavity. These characteristics are particularly favourable for applications based on pressure- and temperature-swing separation.
随着开发碳捕获技术的需求不断增加，关于使用笼状多孔材料的研究引起了极大兴趣。通常，多孔有机笼（POC）中气体吸附的研究集中在笼腔内的气体吸收上。通过分子动力学模拟，本研究揭示了一种15-冠-5醚取代的亚胺连接的POC笼腔外存在八个位点，这些位点可提高二氧化碳吸附能力。这些位点上的吸附可能通过笼顶点上的官能团和POC面上的亚胺基团而稳定。与笼腔内的位点相比，这些外部吸附位点具有更高的二氧化碳吸附能力，并且对温度和压力变化更敏感。这些特性对于基于变压和变温分离的应用特别有利。
