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<p>Metal-zeolite composites have emerged as a promising class of heterogeneous catalysts, while the atomic-level understanding of their internal microenvironments remains limited. Here, we integrate controlled synthesis, catalytic evaluation, and atomistic modeling to resolve and quantify the three-dimensional (3D) microenvironments formed by platinum encapsulated within MFI zeolites. Using unsaturated aldehyde hydrogenation as a model reaction, we identify two distinct access modes—channel-access and well-access—that govern how reactant molecules approach Pt active sites. In particular, the well-access configuration forms a molecule-well that imposes steric constraints favoring C=O bond adsorption, thereby enabling highly selective hydrogenation to unsaturated alcohol. These findings establish a direct structure–function relationship between the geometry of the zeolite-confined space and catalytic performance, offering a molecular-level framework for rational catalyst design.</p>

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Molecule-well in platinum-zeolite engineers molecular adsorption for highly selective hydrogenation

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2026年6月22日

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  • Xiaocheng Lan,
  • Shunxin Fan,
  • Zhixiang Huang,
  • Mengjiao Huai,
  • Dehuai Liu,
  • Tiefeng Wang

摘要

Metal-zeolite composites have emerged as a promising class of heterogeneous catalysts, while the atomic-level understanding of their internal microenvironments remains limited. Here, we integrate controlled synthesis, catalytic evaluation, and atomistic modeling to resolve and quantify the three-dimensional (3D) microenvironments formed by platinum encapsulated within MFI zeolites. Using unsaturated aldehyde hydrogenation as a model reaction, we identify two distinct access modes—channel-access and well-access—that govern how reactant molecules approach Pt active sites. In particular, the well-access configuration forms a molecule-well that imposes steric constraints favoring C=O bond adsorption, thereby enabling highly selective hydrogenation to unsaturated alcohol. These findings establish a direct structure–function relationship between the geometry of the zeolite-confined space and catalytic performance, offering a molecular-level framework for rational catalyst design.