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<p>Despite the excellent properties of hexagonal boron nitride (h-BN) nanomaterials, their application remains limited due to severe aggregation caused by undesirable surface properties. Existing methods for modifying h-BN surfaces by covalently grafting organics often struggle to balance time efficiency, energy consumption and h-BN’s structural integrity. This study introduces a rapid, room-temperature catalytic grafting strategy for h-BN functionalization. Using tris(pentafluorophenyl)borane (B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>) as a catalyst enables the facile grafting of hydrosilanes onto h-BN nanoflakes bearing edge hydroxyl groups, through a reaction between B–OH groups and activated Si–H bonds. This mild functionalization strategy proceeds with excellent retention of the structural integrity of h-BN. Density functional theory calculations substantiate the catalytic feasibility of the reaction and elucidate its mechanism, involving initial hydrosilane activation, subsequent nucleophilic attack on the silicon center, and final dehydrogenation to yield the modified h-BN and B(C<sub>6</sub>F<sub>5</sub>)<sub>3</sub>. Two possible reaction pathways, the backside-attack and flank-attack mechanisms, are identified through computational analysis. Notably, the hydrosilane modification significantly enhances h-BN dispersibility in low-polarity solvents and provides tunability of surface properties. This rapid and efficient modification method offers a versatile platform for h-BN surface engineering, enabling broader practical application of h-BN nanomaterials.</p>

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Rapid room-temperature functionalization of boron nitride via catalytic hydrosilane grafting: surface engineering and mechanistic insights

  • 期刊论文

  • 发表日期：

    2026年7月3日

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  • Chengfeng Zhang,
  • Xinrang Li,
  • Haixin Yang,
  • Shuangjian Yu,
  • Zhenghai Tang,
  • Baochun Guo,
  • Liqun Zhang

摘要

Despite the excellent properties of hexagonal boron nitride (h-BN) nanomaterials, their application remains limited due to severe aggregation caused by undesirable surface properties. Existing methods for modifying h-BN surfaces by covalently grafting organics often struggle to balance time efficiency, energy consumption and h-BN’s structural integrity. This study introduces a rapid, room-temperature catalytic grafting strategy for h-BN functionalization. Using tris(pentafluorophenyl)borane (B(C6F5)3) as a catalyst enables the facile grafting of hydrosilanes onto h-BN nanoflakes bearing edge hydroxyl groups, through a reaction between B–OH groups and activated Si–H bonds. This mild functionalization strategy proceeds with excellent retention of the structural integrity of h-BN. Density functional theory calculations substantiate the catalytic feasibility of the reaction and elucidate its mechanism, involving initial hydrosilane activation, subsequent nucleophilic attack on the silicon center, and final dehydrogenation to yield the modified h-BN and B(C6F5)3. Two possible reaction pathways, the backside-attack and flank-attack mechanisms, are identified through computational analysis. Notably, the hydrosilane modification significantly enhances h-BN dispersibility in low-polarity solvents and provides tunability of surface properties. This rapid and efficient modification method offers a versatile platform for h-BN surface engineering, enabling broader practical application of h-BN nanomaterials.