▎ 摘　　要

We report on the results of computer modeling of the state of the H+ hydrogen ion in hypothetical aqueous solutions with different permittivities and the simulation of the passage of a free and hydrated proton through a monomeric graphene and graphenelike borophene nanolayer. The calculation was performed within the density functional theory using the BP86 functional of the generalized gradient approximation and the def2-SVPD and def2-TZVP Karlsruhe basis sets. The conductor-like polarizable continuum model with a permittivity ranging within epsilon = 1?80.4 was used to describe the solvent. The modeling was carried out in the Orca 5.0.1 software package. The first part of the article describes the state of intermolecular interactions of complexes of H+ ions with water molecules. It was found that the most stable among the investigated H3O+, H5O2+, H7O3+, and H9O4+ structures in an aqueous solution is the hydroxonium ion H3O+. This experimental fact is independent of the dielectric properties of a medium. The second part of the article describes the passage of H+ ions through a monomeric graphene and graphenelike borophene nanolayer. The mechanism of proton permeability from the first water molecule on one side to the second water molecule on the opposite side of the nanolayer is shown. The potential barrier for passage of a hydrogen ion through the graphene nanolayer was found to be 1.63 eV and the height of the barrier through the borophene nanolayer was 0.22 eV. It is demonstrated that, in all the cases, the permittivity of a medium does not significantly affect the barrier height.