| Abstrak/Abstract |
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. |
