Visualization of Transition Metal Decoration on h-BN Surface

Functional h-BN (hexagonal boron nitride) has been prepared via the incorporation of transition metal (TM) impurities like nanoparticles and single atoms. Herein, scanning transmission electron microscopy (STEM) combined with density functional theory (DFT) was employed to study Ta-, Co-, Ni-, and Ir-decorated h-BN monolayers to provide an overview of their preferential site occupancies and morphological evolutions on h-BN. Ta, Ni, Ir, and Co single atoms are all positioned on the nitrogen of h-BN; however DFT predicts the occupancy site can vary with their spin state. In terms of microstructural evolution, Co, Ni, and Ir atoms form 3D nanoclusters while Ta atoms are well dispersed and thus the single Ta atom can be decorated on h-BN. This study highlights on TM/h-BN interaction dynamics and presents an avenue for designing nanostructures for electrocatalytic application.