二维氮化硼表面质子迁移研究

Evgeniya Boroznina, Aleksandr Shkodin, Anastasiya Zimina, Mikhail M. Belonenko
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摘要

六方二维氮化硼(h-BCN)的特殊电学性质之一是质子传导性,这是固体电解质所具有的。质子导体被广泛用作气体传感器、电解器、燃料电池组膜等电化学设备的元件。h-BCN 层的一个主要特点是,它实际上由 C-C 碳键和 B-N 氮化硼键的混合物组成。这使得通过改变 B-N 键的浓度来改变材料的导电性能成为可能,从而使这种材料成为目前最有吸引力的研究对象之一。我们利用密度泛函理论研究了原子氢在二维 BCN 层表面的吸附。研究了单质子沿二维 BCN 层表面的迁移过程,并确定了其最可能的运动路径。估算了表面有质子的 BCN 层的态密度。研究证明,二维 BCN 层是一种很有前途的材料,可以用作具有导电性的设备的功能元件。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Study of Proton Migration on the Surface of Two-Dimensional Boron Carbon-Nitride
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.
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