Hydrogen and water adsorptions on monolayer hexagonal boron nitride (H-bn): The first-principles calculations

Hydrogen and water adsorptions on the monolayer hexagonal boron nitride (h-BN) have been studied using the density functional theory. In this study, two configurations of monovacancy were modeled, i.e., monovacancy at the nitrogen site (VN) and monovacancy at the boron site (VB), by removing N and B atoms from the h-BN sheet, respectively. A supercell consisting of 32 atoms was used to analyze the adsorption of hydrogen and water (H2O) by calculating formation and adsorption energies. From the calculated negative adsorption energies, we found that the involved reactions are exothermic, meaning that hydrogen and H2O are easily adsorbed on the h-BN sheet. In addition, the hydrogen system at the VB site was the most stable, as shown by the lowest formation energy of 2.78 eV. © 2021 Trans Tech Publications Ltd, Switzerland.