Stability and electronic properties of Au atom doped hexagonal boron nitride sheet on Ni(111) support: Role of vacancy defects and supports towards single atom catalysis

摘要

In the present paper we report a model single atom catalyst where Au atom is on the hexagonal boron nitride (hBN) sheet. The primary objective of this study is to compare the chemical reactivity of an Au atom embedded on freestanding h-BN monolayer (with and without vacancy defect) and the effect of Ni(111) support. We have used the plane wave based pseudo-potential approach under density functional theory for optimization of the geometries and electronic structure of all the systems. From the energetic criteria it is seen that the creation of boron vacancy is easier than nitrogen vacancy. However, the Au atom becomes electron deficient/rich depending on the defect site. It is seen that the defected h-BN sheets are more stable on the Ni(111) support than its pristine counterpart. Further to explore the catalytic proficiency of these systems interaction of molecular oxygen was studied on the Au embedded h-BN sheet (with and without defects) and deposited on the Ni(111) support. In our view these results are remarkable and therefore would expect to stimulate experimental verification.