Nanopours Triangulene-Based Frameworks for the Separation of Petroleum Hydrocarbons: Electronic, Magnetic, Optical, and Adsorption Properties

Triangulene-based nanostructures have been recently synthesizedin great variety, demonstrating exceptional physics and chemistry.Herein we investigate triangulene-based frameworks and their potentialfor the selective sorting of lightweight paraffins and olefins. Usingfirst-principles calculations, we scrutinize the electronic, magnetic,and optical properties of triangulene-based nanostars considered tobe building blocks of the frameworks. Decoration with Fe and Cu atomsand subsequent interaction with olefins (C2H4 and C3H6) and paraffins (C2H6 and C3H8) are further considered. Itis found that the nanostars successfully bind with the chosen transitionmetals and demonstrate positive physical and chemical adsorption ofthe hydrocarbons before and after decoration. Adsorption energy andcharge-transfer analysis show that metal nanostars are selective toolefins. The adsorption process allows for convenient tracking viaUV-vis spectrometric tools, detecting a redshift as a characteristicsignature of the adsorption of hydrocarbons. The reported complexesexhibit quick recovery times that ensure fast bind-release cyclesand therefore a high gas separation performance suitable for large-scaleapplications.