Comparative study of metal atom adsorption on free-standing h-BN and h-BN/Ni (111) surfaces

Abstract In this paper, a comparative study of the adsorption behavior of single metal atoms (Li, Sc, Ti, Co, Ni, and Cu) on two systems, a free-standing hexagonal boron nitride (h-BN) sheet and an h-BN/Ni (1 1 1) surface, was performed using density functional theory calculations. It was found that the Ni (1 1 1) supporting layer under the h-BN sheet could significantly improves the adsorption energies for single metal adatoms with h-BN. In particular, in the case of Li and Sc, the improved adsorption energies were higher than the cohesive energies of their atoms. The mechanism for these strong adsorptions was primarily due to the charge transfer increases from the adsorbed metal atoms to the h-BN, except for the case of Ni. On the other hand, the adsorption behavior was greatly affected by the interface interaction between the h-BN and Ni (1 1 1) for the adsorption of a single Ni atom. These results may provide fundamental information on the interaction between the adsorbed metal atoms between the h-BN based systems, and suggest that the use of a metal-adsorbed h-BN/Ni (1 1 1) system has good potential for nanosensors and nanocatalysts.