Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Permeability of gas molecules through sub-nanometer nitrogen-terminated porous graphene membranes: A DFT study
Δημιουργός/Συγγραφέας:	Fthenakis, Zacharias G [EL] Πετσαλάκης, Ιωάννης Δ.[EN] Petsalakis, Ioannis D. [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N.
Ημερομηνία:	2025
Γλώσσα:	Αγγλικά
ISSN:	03767388
DOI:	10.1016/j.memsci.2024.123329
Περίληψη:	We present a systematic theoretical investigation of gas permeability through single-layer nanoporous graphene membranes with N-terminated (pyridinic and mixed pyridinic/pyrrolic) pores for He, H2 , N2 , O2 , CO, CO2 , H2O, and CH4 . Our study is based on density functional theory transition-state calculations and the kinetic theory of gasses. We systematically evaluate pores of varying sizes and shapes up to 5.7 Å in diameter. According to our findings, membranes with pores in the size regime (4.5 Å - 5.0 Å) may exhibit industrially acceptable permeance to several gas molecules and advanced selectivity. Notably, we found that, among a few others, a pore with the same topological features at the pore boundary as those of the characteristic pore of g-C3N4 carbon nitride, is particularly promising. In addition, membranes with larger pores, ∼5.5 Å - 5.7 Å, can effectively separate CH4 from the other molecules. Our findings support the advanced potential of single-layer graphene membranes with nitrogen-terminated sub-nanometer pores, for gas separation applications.
Τίτλος πηγής δημοσίευσης:	Journal of Membrane Science
Τόμος/Κεφάλαιο:	713
Θεματική Κατηγορία:	[EL] Νανοτεχνολογία[EN] Nanotechnology [EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	single-layer porous graphene membrane nitrogen terminated sub-nanometer graphene pores gas permeation and selectivity density-functional-theory transition-state calculations
Κάτοχος πνευματικών δικαιωμάτων:	© 2024 Elsevier B.V.
Όροι και προϋποθέσεις δικαιωμάτων:	All rights are reserved, including those for text and data mining, AI training, and similar technologies.
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://doi.org/10.1016/j.memsci.2024.123329
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο