Do Molecules Tunnel through Nanoporous Graphene?

Autor:	Liudmyla Barabanova, Alper Buldum
Jazyk:	angličtina
Rok vydání:	2024
Předmět:	nanoporous graphene tunneling density functional theory Organic chemistry QD241-441
Zdroj:	Molecules, Vol 29, Iss 14, p 3306 (2024)
Druh dokumentu:	article
ISSN:	29143306 1420-3049
DOI:	10.3390/molecules29143306
Popis:	The molecular transport and quantum tunneling of H2 and H2O molecules through nanoporous graphene is studied using computational modeling and first-principles density functional theory. It is demonstrated that molecules with sufficiently high kinetic energies can tunnel through nanopores. It is also demonstrated that molecules can be trapped in front of a nanopore or behind it. These investigations help us learn the behavior of molecules in and around the nanopores of graphene. They also help us learn the fundamentals of molecular tunneling. We believe nanoporous graphene can play important roles for gas separation and nanofiltration.
Databáze:	Directory of Open Access Journals
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