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Sculpting Superior Subnanometer Catalysts Directly from Inert Gold.

Ce Liu1,2, Zhaojie Wang2, Xiaoqing Lu2

  • 1State Key Laboratory of Quantum Functional Materials and Department of Chemistry, Southern University of Science and Technology, Shenzhen, Guangdong 518055, P. R. China.

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Researchers developed a new method to create highly active gold catalysts from inert surfaces. This technique engineers undercoordinated sites on subnanometer gold clusters, significantly boosting CO oxidation activity.

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Area of Science:

  • Catalysis
  • Materials Science
  • Surface Chemistry

Background:

  • Bulk gold is typically inert, limiting its catalytic applications.
  • Engineering undercoordinated sites is key to enhancing gold's catalytic activity.
  • Directly creating these sites on gold surfaces is challenging.

Purpose of the Study:

  • To develop a programmable strategy for generating active subnanometer gold clusters from inert gold surfaces.
  • To understand the atomistic pathway of gold restructuring under specific reaction conditions.
  • To achieve superior catalytic activity for CO oxidation.

Main Methods:

  • Integrated large-scale machine learning molecular dynamics with density functional theory.
  • Employed thermal-CO pressure cycles to induce atom ejection and cluster formation.
  • Utilized controlled CO reduction to expose active sites and maintain cluster stability.

Main Results:

  • Successfully generated metastable subnanometer gold clusters (3-6 atoms) from inert Au(111) surfaces.
  • Decoded the atomistic pathway of restructuring using computational methods.
  • Achieved significantly enhanced CO oxidation activity compared to pristine surfaces and single-atom sites.

Conclusions:

  • Reaction condition engineering is a powerful paradigm for catalyst design.
  • This method bypasses traditional synthesis routes for creating active gold catalysts.
  • The sculpted gold clusters offer superior performance for CO oxidation.