Unravelling the Epitaxial Growth Mechanism of Hexagonal and Nanoporous Boron Nitride: A First-Principles Microkinetic Model

The Paper of the Day study investigates the adsorption, diffusion, and dehydrogenation of borazine on the Ru(0001) surface using density functional theory. Borazine preferentially adsorbs with the nitrogen atom on top of the surface Ru atom. Diffusion occurs via a pivoting motion between HCP and FCC sites, with a high energy barrier. Dehydrogenation is kinetically favored from boron atoms but thermodynamically favored from nitrogen atoms. Partial dehydrogenation leads to the formation of dimers and trimers, with meta-connected structures being more stable. These intermediate structures can further polymerize to form nanoporous hBN networks. The findings provide insights into the growth mechanism of hBN on Ru(0001) surfaces.