Исследование миграции протона на поверхности двумерного карбонитрид бора

Abstract

One of the specific electrical properties of hexagonal two-dimensional boron carbon nitride (h-BCN) is proton conductivity, which solid electrolytes possess. Proton conductors are widely used as components of electrochemical devices such as gas sensors, electrolyzers, fuel cell membranes, etc. A key feature of the h-BCN layer is that it actually consists of a mixture of C-C carbon bonds and B-N boron nitride bonds. This makes it possible to change the conductive properties of the material by changing the concentration of the B-N bonds, which makes this material one of the most attractive to study at the moment. The adsorption of atomic hydrogen on the surface of a two-dimensional BCN layer is studied using density functional theory. The migration process of a single proton along the surface of a two-dimensional BCN layer has been studied, and the most probable path of its movement has been established. The density of states of a BCN layer with a proton on the surface is estimated. It is proved that the two-dimensional BCN layer is a promising material for using it as a functional element of devices with conductivity.