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<p>Lithium borohydride (LiBH<sub>4</sub>) is a promising hydrogen carrier owing to its high hydrogen storage capacity. However, the low reactivity of its dehydrogenation products, boron and LiH, towards dihydrogen molecules makes the re-generation of borohydrides extremely challenging. Here we theoretically unravel that the dissociation of H<sub>2</sub> into H atoms and its adsorption by the active B<sub>spike</sub> atoms (surface-protruding boron atoms with low coordination and high reactivity) is a prerequisite for the formation of B–H bond, rather than the direct reaction between H<sub>2</sub> and B. Moreover, the proportion of B<sub>spike</sub> atoms increases exponentially as the size of B clusters decreases, indicating that reducing B particle size to the ultrasmall scale is critical for enhancing hydrogenation reactivity. Thereby, we experimentally synthesize nanocomposites consisting of ultrafine LiBH<sub>4</sub> nanoparticles decorated with 3 nm Ni catalytic clusters for hydrogen storage. Upon dehydrogenation, these nanocomposites form B and LiH clusters in close proximity at 5–10 nm scale, while the Ni clusters remain intact. The Ni clusters not only facilitate the dissociation of H<sub>2</sub> into H atoms but also strongly interact with the B clusters, weakening B–B bond, which enables the hydrogenation of B/LiH back to LiBH<sub>4</sub> at temperatures as low as 30 °C under 100 bar H<sub>2</sub>.</p>

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Room-temperature hydrogen storage of boron nanoclusters

  • 期刊论文

  • 发表日期：

    2026年5月19日

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  • Xin Zhang,
  • Guanglin Xia,
  • Chaoqun Li,
  • Wanping Shen,
  • Yunhao Lu,
  • Wenxuan Zhang,
  • Huifeng Liu,
  • Zhenguo Huang,
  • Wenping Sun,
  • Mingxia Gao,
  • Yongfeng Liu,
  • Hongge Pan

摘要

Lithium borohydride (LiBH4) is a promising hydrogen carrier owing to its high hydrogen storage capacity. However, the low reactivity of its dehydrogenation products, boron and LiH, towards dihydrogen molecules makes the re-generation of borohydrides extremely challenging. Here we theoretically unravel that the dissociation of H2 into H atoms and its adsorption by the active Bspike atoms (surface-protruding boron atoms with low coordination and high reactivity) is a prerequisite for the formation of B–H bond, rather than the direct reaction between H2 and B. Moreover, the proportion of Bspike atoms increases exponentially as the size of B clusters decreases, indicating that reducing B particle size to the ultrasmall scale is critical for enhancing hydrogenation reactivity. Thereby, we experimentally synthesize nanocomposites consisting of ultrafine LiBH4 nanoparticles decorated with 3 nm Ni catalytic clusters for hydrogen storage. Upon dehydrogenation, these nanocomposites form B and LiH clusters in close proximity at 5–10 nm scale, while the Ni clusters remain intact. The Ni clusters not only facilitate the dissociation of H2 into H atoms but also strongly interact with the B clusters, weakening B–B bond, which enables the hydrogenation of B/LiH back to LiBH4 at temperatures as low as 30 °C under 100 bar H2.