Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	A Computational Study on Phenyldiboronic Acid-Pillared Graphene Oxide Frameworks for Gas Storage and Separation
Δημιουργός/Συγγραφέας:	Skarmoutsos, Ioannis Koukaras, Emmanuel N. [EL] Κλώντζας, Εμμανουήλ[EN] Klontzas, Emmanuel
Ημερομηνία:	2022
Γλώσσα:	Αγγλικά
ISSN:	2574-0970 2574-0970
DOI:	10.1021/acsanm.2c01617
Περίληψη:	Potential applications of pillared graphene oxide frameworks (GOF) with phenyldiboronic acid linkers in gas storage and separation have been systematically explored using a combination of density functional theory calculations and Grand Canonical Monte Carlo simulations. A systematic computational screening of the efficiency of such frameworks in the capture and separation of a wide variety of potent greenhouse gases, as well as gases with significant applications in the energy sector, such as hydrogen and natural gas constituents, has been performed. A classical interaction potential model was employed for the pillared GOF, using the intramolecular geometry and atomic charges obtained by the quantum mechanical calculations. Well-established Lennard-Jones parameters for the nanoporous material and intermolecular potential models for the gases under investigation were also adopted. A high uptake of pure SF6, SO2, H2S, and CO2 has been observed at ambient pressures and temperatures. The CF4 and N2O uptake values at ambient pressure are also among the highest values reported in the literature. The pure H2 uptake reaches the United States Department of Energy targets at low temperatures (77 K) and pressures P > 5 bar, while the total volumetric uptake for CH4 at 50 bar and ambient temperature compares well with the most efficient adsorbents for methane storage. The simulations also revealed that the investigated type of materials is efficient for the separation of SF6–N2, CO2–H2, and H2S-CH4 fluid mixtures. In general, the present work indicates that this particular class of porous frameworks can have applications in industrial-scale gas storage and separation and greenhouse-gas capture to prevent global warming and climate change.
Τίτλος πηγής δημοσίευσης:	ACS Applied Nano Materials
Τόμος/Κεφάλαιο:	5
Τεύχος:	7
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Χημική τεχνολογία[EN] Chemical technolgy
Λέξεις-Κλειδιά:	Adsorption Fluids Mixtures Selectivity Two dimensional materials Pillared graphene oxide Phenyldiboronic acid Gas storage and separation Grand canonical Monte Carlo Density functional theory Greenhouse-gas capture Natural gas purification
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 American Chemical Society
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://pubs.acs.org/doi/pdf/10.1021/acsanm.2c01617
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο