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Structural engineering of atomic catalysts for electrocatalysis.

Tianmi Tang1, Xue Bai1, Zhenlu Wang1

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Atomic catalysts, including single-atom catalysts (SACs), diatomic catalysts (DACs), and triatomic catalysts (TACs), are crucial for electrocatalysis. Microenvironment engineering is key to optimizing their activity and selectivity for various reactions.

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Area of Science:

  • Heterogeneous Catalysis
  • Electrocatalysis
  • Materials Science

Background:

  • Atomic catalysts represent a rapidly advancing class of heterogeneous catalysts.
  • Single-atom catalysts (SACs), diatomic catalysts (DACs), and triatomic catalysts (TACs) are engineered for diverse electrocatalytic reactions.
  • Microenvironment structure regulation is central to achieving high catalytic activity and selectivity.

Purpose of the Study:

  • To systematically review the influence of geometric and electronic structures of metal active centers on catalytic performance.
  • To discuss theoretical understandings of atomic catalysts in electrocatalysis, including synergistic effects and spin state changes.
  • To highlight structure-function relationships in key electrocatalytic reactions like CO2 reduction and hydrogen evolution.

Main Methods:

  • Review of existing literature on atomic catalysts for electrocatalysis.
  • Analysis of the impact of substrates, central metal atoms, and coordination environments.
  • Discussion of theoretical concepts such as synergistic effects, defect-coupled spin state changes, and crystal field distortion.

Main Results:

  • Detailed introduction to the effect of geometric and electronic structures on catalytic performance.
  • Innovative discussion on theoretical understandings of atomic catalysts.
  • Highlighting structure-function relationships in CO2 reduction, nitrogen reduction, oxygen reduction, hydrogen evolution, and oxygen evolution reactions.

Conclusions:

  • Identified challenges in controlled synthesis, active site density, intrinsic activity, and stability of atomic catalysts.
  • Proposed technical challenges and research orientations for developing high-performance atomic catalysts.
  • Emphasized the importance of microenvironment engineering for advanced electrocatalytic applications.