Graphene nanopores of suitable size allow for a separation of fermionic Helium-3 from its bosonic counterpart helium-4 due to quantum tunneling. The transmission probabilities are crucially depending on the diameter of the pore. A necessary fine-tuning of the pore diameter is realized by a partial dotation of C-H bonds on the pore rim by nitrogen atoms. Potential barriers for several different types of pores are calculated with density-functional theory applying a long-range corrected density functional to account for weak van der Waals interactions. The results are used as input for the numerical calculation of the transmission probabilities for 3He and 4He. We show that slight deviations in the tunneling probability for the two isotopes can lead to a high selectivity at an industrially acceptable gas flux.
|Publikationsstatus||Veröffentlicht - Dez 2011|
|Veranstaltung||The Fifth Asian Pacific Conference of Theoretical and Computational Chemistry - Rotorua, Niger|
Dauer: 9 Dez 2011 → 13 Dez 2011
|Konferenz||The Fifth Asian Pacific Conference of Theoretical and Computational Chemistry|
|Zeitraum||9/12/11 → 13/12/11|
Fields of Expertise
- Advanced Materials Science