Nanoporous Triangulene-Based Frameworks for the Separation of Petroleum Hydrocarbons: Electronic, Magnetic, Optical, and Adsorption Properties
Source abstract
Abstract
Triangulene-based nanostructures have been recently synthesized in great variety, demonstrating exceptional physics and chemistry. Herein we investigate triangulene-based frameworks and their potential for the selective sorting of lightweight paraffins and olefins. Using first-principles calculations, we scrutinize the electronic, magnetic, and optical properties of triangulene-based nanostars considered to be building blocks of the frameworks. Decoration with Fe and Cu atoms and subsequent interaction with olefins (C 2 H 4 and C 3 H 6 ) and paraffins (C 2 H 6 and C 3 H 8 ) are further considered. It is found that the nanostars successfully bind with the chosen transition metals and demonstrate positive physical and chemical adsorption of the hydrocarbons before and after decoration. Adsorption energy and charge-transfer analysis show that metal nanostars are selective to olefins. The adsorption process allows for convenient tracking via UV–vis spectrometric tools, detecting a redshift as a characteristic signature of the adsorption of hydrocarbons. The reported complexes exhibit quick recovery times that ensure fast bind-release cycles and therefore a high gas separation performance suitable for large-scale applications.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Metal-Organic Frameworks: Synthesis and Applications · Covalent Organic Framework Applications · Surface Chemistry and Catalysis
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
School of Materials Science and Engineering, Yancheng Institute of Technology, Yancheng 224051, P. R. China
Theoretical Physics Department, National Research Centre, El-Buhouth Strasse, Giza 12622, Dokki, Egypt
Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia
Center of Basic Science, Misr University for Science and Technology, 6th October City, Giza, Governorate 3236101, Egypt
Department of Physics, University of Rome Tor Vergata and Istituto Nazionale di Fisica Nucleare, Via della Ricerca Scientifica 1, Rome 00133, Italy
Institute for Nuclear Problems, Belarusian State University, Bobruiskaya 11, Minsk 220030, Belarus
TBpack Ltd., 27 Old Gloucester Street, London WC1N 3AX, U.K.
Funding
Natural Science Foundation of Jiangsu Province · HORIZON EUROPE Marie Sklodowska-Curie Actions · King Saud University · National Natural Science Foundation of China · College Natural Science Research Project of Jiangsu Province
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