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<p>High-capacity solid-state hydrogen storage using MgH<sub>2</sub> requires high de/hydrogenation temperatures and exhibits sluggish kinetics. Although catalytic modification of MgH<sub>2</sub> has been extensively studied, existing catalysts largely focus on unidirectional optimisation, failing to simultaneously and efficiently optimise the reversible hydrogen-storage properties of the MgH<sub>2</sub>/Mg system. Herein, we rationally design and construct a heteronuclear dual-atom catalyst, Ni<sub>1</sub>Co<sub>1</sub>@TiO<sub>2</sub>. In this system, Ni and Co bidirectionally modulate the d-band centres, enabling synergistic and complementary catalysis. Specifically, Ni serves as the primary active site for Mg–H bond cleavage during dehydrogenation, facilitated by Co-induced d-band centre downshift. Conversely, Co acts as the primary active site for H<sub>2</sub> dissociation during hydrogenation via Ni-triggered d-band centre upshift. Simultaneously, self-reconstruction of titanium species and oxygen vacancies, coupled with strong metal-support interactions (Ni/Co–TiO<sub>2</sub>), accelerate interfacial electron transfer and inhibit metal atom migration. This synergy significantly enhances both reaction kinetics and cycling stability, showing great promise for large-scale hydrogen-storage applications.</p>

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Bidirectional catalysts with dual-atom dynamic d-band centre modulation and support self-reconstruction for de/hydrogenation in MgH2/Mg

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年3月16日

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  • Jinlong Jin,
  • Jiyue Zhang,
  • Jingjing Zhang,
  • Xiaowei Chen,
  • Heyi Qian,
  • Bohua Jia,
  • Jinghua Liu,
  • Baoxin Han,
  • Wentao Wang,
  • Xiaojun Yan,
  • Yigang Yan,
  • Jianglan Shui,
  • Jianmei Huang

摘要

High-capacity solid-state hydrogen storage using MgH2 requires high de/hydrogenation temperatures and exhibits sluggish kinetics. Although catalytic modification of MgH2 has been extensively studied, existing catalysts largely focus on unidirectional optimisation, failing to simultaneously and efficiently optimise the reversible hydrogen-storage properties of the MgH2/Mg system. Herein, we rationally design and construct a heteronuclear dual-atom catalyst, Ni1Co1@TiO2. In this system, Ni and Co bidirectionally modulate the d-band centres, enabling synergistic and complementary catalysis. Specifically, Ni serves as the primary active site for Mg–H bond cleavage during dehydrogenation, facilitated by Co-induced d-band centre downshift. Conversely, Co acts as the primary active site for H2 dissociation during hydrogenation via Ni-triggered d-band centre upshift. Simultaneously, self-reconstruction of titanium species and oxygen vacancies, coupled with strong metal-support interactions (Ni/Co–TiO2), accelerate interfacial electron transfer and inhibit metal atom migration. This synergy significantly enhances both reaction kinetics and cycling stability, showing great promise for large-scale hydrogen-storage applications.