Permeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions.

ABSTRACT: Two-dimensional (2D) monolayer nanomaterials are the thinnest possible membranes with interesting selective permeation characteristics. Among two-dimensional materials, graphenes and hexagonal boron nitride (h-BN) are the most promising membrane materials, which can even allow the separation of proton isotopes. The current work aims at understanding the higher reported permeability of h-BN by sequential doping of B and N atoms in graphene nanoflakes. The kinetic barriers were calculated with two different models of graphenes; coronene and dodecabenzocoronene via zero-point energy calculations at the transition state for proton permeability. The lower barriers for h-BN are mainly due to boron atoms. The trends of kinetic barriers are B < BN < N-doped graphenes. The permeation selecti

SUBMITTER: Gul I 

PROVIDER: S-EPMC8981073 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature