title: Calculations of helium separation via uniform pores of stanene-based membranes.
abstract: The development of low energy cost membranes to separate He from noble gas mixtures is highly desired. In this work, we studied He purification using recently experimentally realized, two-dimensional stanene (2D Sn) and decorated 2D Sn (SnH and SnF) honeycomb lattices by density functional theory calculations. To increase the permeability of noble gases through pristine 2D Sn at room temperature (298 K), two practical strategies (i.e., the application of strain and functionalization) are proposed. With their high concentration of large pores, 2D Sn-based membrane materials demonstrate excellent helium purification and can serve as a superior membrane over traditionally used, porous materials. In addition, the separation performance of these 2D Sn-based membrane materials can be significantly tuned by application of strain to optimize the He purification properties by taking both diffusion and selectivity into account. Our results are the first calculations of He separation in a defect-free honeycomb lattice, highlighting new interesting materials for helium separation for future experimental validation.
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Garden Point Campus, Brisbane QLD 4001, Australia.
authors.forename: Guoping
authors.initials: G
authors.lastname: Gao
authors.affiliation: School of Chemical Engineering, University of Adelaide, Adelaide SA 5005, Australia.
authors.forename: Yan
authors.initials: Y
authors.lastname: Jiao
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Garden Point Campus, Brisbane QLD 4001, Australia.
authors.forename: Yalong
authors.initials: Y
authors.lastname: Jiao
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Garden Point Campus, Brisbane QLD 4001, Australia.
authors.forename: Fengxian
authors.initials: F
authors.lastname: Ma
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Garden Point Campus, Brisbane QLD 4001, Australia.
authors.forename: Liangzhi
authors.initials: L
authors.lastname: Kou
authors.affiliation: School of Chemistry, Physics and Mechanical Engineering, Queensland University of Technology, Garden Point Campus, Brisbane QLD 4001, Australia.
authors.forename: Aijun
authors.initials: A
authors.lastname: Du
keywords: fluorination; gas purification; honeycomb lattice