Expanding carbon capture capacity: uncovering additional CO2 adsorption sites in imine-linked porous organic cages
Literature Information
Zezhong John Li, Simcha Srebnik
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.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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