Electronic and structural properties of hydrogen adsorption on γ-Graphyne and γ-BNyne

Abstract

While the study of one-dimensional materials such as carbon nanotubes and boron-nitrogen structures have attracted technological interest, the appearance of new two-dimensional materials has expanded the spectrum with new potential applications. The most recent report published in 2022 on the synthesis of γ-graphyne has sparked scientific interest in describing the properties that this material and its analogs may exhibit under different physical and chemical conditions. In this study, the effect of hydrogen molecule adsorption on γ-BNyne surface is presented for the first time and compared with the properties reported for γ-graphyne, these calculations have been carried out through first-principles calculations using Density Functional Theory with DFT-D3 Grimme’s correction. The results showed that molecular hydrogen adsorption on these two-dimensional surfaces does not significantly alter their pristine structural and electronic properties, demonstrating their stability under molecular hydrogen adsorption conditions. The results presented here contribute to the promotion of these two-dimensional materials as potential candidates for technological applications such as nanosensors, nanomedicine, and hydrogen storage, among others.