biostudies-literatureUnknown12(7)Gul ITwo-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 <i>via</i> 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 selectiRSC advances3883-3891https://www.ebi.ac.uk/biostudies/studies/S-EPMC8981073biostudies-literaturePermeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions.PMC8981073Yar MGul IAhmed AAyub KHashmi MAfalsePermeability of boron- and nitrogen-doped graphene nanoflakes for protium/deuterium ions.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 <i>via</i> 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 selecti2022-01-01T00:00:00Z2022 Jan2025-04-04T23:16:33.276Z2025-04-04T23:16:33.276ZS-EPMC89810733542546610.1039/d1ra09398c