Do Molecules Tunnel Through Nanoporous Graphene?

Liudmyla Barabanova; Alper Buldum

doi:10.20944/preprints202405.1545.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 21 May 2024 / Approved: 23 May 2024 / Online: 23 May 2024 (12:10:06 CEST)

Molecular transport and quantum tunneling of H2 and H2O molecules through nanoporous gra-phene is studied using computational modeling and first principles density functional theory. It is demonstrated that molecules with sufficiently high kinetic energies can tunnel through the na-nopores. It is also demonstrated that molecules can be trapped in front of the nanopore or behind it. These investigations help us learn the behavior of molecules in and around nanopores of gra-phene. They also help us learn fundamentals of molecular tunneling. We believe, nanoporous gra-phene can play important roles for gas separation and nanofiltration.

nanoporous graphene; tunneling; density functional theory

Chemistry and Materials Science, Nanotechnology

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Do Molecules Tunnel Through Nanoporous Graphene?

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