Gas permeability and selectivity of a porous WS₂ monolayer


Gas permeability and selectivity of a porous WS₂ monolayer

Hassani, N.; Ghorbani Asl, M.; Radha, B.; Drndic, M.; Krasheninnikov, A.; Neek-Amal, M.

Atomically thin porous membranes display high selectivity for gas transport and separation. To create such systems, defect engineering of 2D materials, e.g., via ion irradiation, provides an efficient route. Here,first-principles calculations are used to study permeability of He, H₂, N₂, CO₂, and CH₄ molecules through WS₂ monolayers containing vacancy-type defects. We found that i) for most pores, regardless of the pore size, H₂ exhibits large permeability (~10⁵ GPU), ii) dissociation of H₂ molecules and edge saturation occurs when they approach the angstrom-size pores, iii) the 1W6S pore (one W and six S atoms are removed from WS₂ monolayer) can separate H₂ and N₂ gases with high selectivity, and iv) the 2W6S pore exhibits exceptionally high selectivity for separation of H2/CO2 (~10¹³) and H₂/CH₄ (~10⁹).

Keywords: selectivity; permeance; translocation energy barrier; interaction energy; porous monolayer WS2

Related publications

Downloads

Permalink: https://www.hzdr.de/publications/Publ-33268
Publ.-Id: 33268