Rapid Room-Temperature Functionalization of Boron Nitride via Catalytic Hydrosilane Grafting: Surface Engineering and Mechanistic Insights
Hexagonal boron nitride (h-BN) nanomaterials exhibit exceptional properties but suffer from severe aggregation due to undesirable surface characteristics, limiting their application in polymer nanocomposites. Existing covalent functionalization methods often compromise between time efficiency, energy consumption, and structural integrity. This study presents a rapid, room-temperature catalytic grafting strategy using tris(pentafluorophenyl)borane (B(C6F5)3) to functionalize h-BN nanoflakes bearing edge hydroxyl groups. The reaction between B–OH groups and activated Si–H bonds of hydrosilanes proceeds under mild conditions, preserving the structural integrity of h-BN. Density functional theory (DFT) calculations confirm the catalytic feasibility and elucidate two possible reaction pathways: backside-attack and flank-attack mechanisms. The modified h-BN exhibits significantly improved dispersibility in low-polarity solvents and tunable surface properties. This efficient method offers a versatile platform for h-BN surface engineering, facilitating broader practical applications.