Morphology-dependent adsorption energetics of Ru nanoparticles on hcp-boron nitride (001) surface – a first-principles study

Active B(5)-sites on Ru catalysts can be exploited for various catalytic applications; in particular, the epitaxial formation of Ru nanoparticles with hexagonal planar morphologies on hexagonal boron nitride sheets increases the number of active B(5)-sites along the nanoparticle edges. The energetics of adsorption of Ru nanoparticles on hexagonal boron nitride were investigated using density functional theory calculations. Then, to understand the fundamental reason for this morphology control, adsorption studies and charge density analysis were performed on fcc and hcp Ru nanoparticles heteroepitaxially formed on a hexagonal boron nitride support. Among the explored morphologies, hcp Ru(0001) nanoparticles exhibited the highest adsorption strength of −31.656 eV. To verify the hexagonal planar morphologies of the hcp-Ru nanoparticles, three different hcp-Ru(0001) nanoparticles—Ru60, Ru53, and Ru 41—were adsorbed onto the BN substrate. In agreement with the experimental studies, the hcp-Ru60 nanoparticles exhibited the highest adsorption energy owing to their long-range and perfect hexagonal match with the interacting hcp-BN(001) substrate.