Atom-realm effect for the design of dual-atom catalysts and reaction mechanisms

doi:10.1016/j.cjche.2025.06.015

Abstract

Abstract: The atom-realm effect (AR) represents a transformative paradigm in catalytic materials design, enabling dynamic electronic reconstruction and reaction pathway engineering through localized microenvironment modulation. By introducing heteroatoms to induce atomic-scale rearrangements of electronic structures, geometric configurations, and quantum wavefunctions, this strategy overcomes the limitations of traditional catalysts constrained by static active sites and global electronic regulation. The AR mechanism facilitates selective bond cleavage and directional reassembly via dual-atom communicative effects and spin-polarization control, as demonstrated in electrocatalytic reaction, thermal-catalytic reaction, and fuel cells. Advanced synthesis strategies incorporating vacancy engineering and atomic layer deposition, coupled with operando characterization techniques, reveal dynamic interface evolution at sub-angstrom resolution. While significant progress has been achieved, future development requires time-resolved bond dynamics analysis, machine learning-driven multiscale modeling, and continuous-flow fabrication to realize photonic-magnetic-thermal synergies in next-generation catalytic systems. This perspective establishes AR as a universal framework bridging quantum-level electronic manipulation with macroscopic catalytic performance optimization.

Key words: Atom-realm effect, Dual-atom catalysts, Magnetic field, Reaction mechanics

摘要： The atom-realm effect (AR) represents a transformative paradigm in catalytic materials design, enabling dynamic electronic reconstruction and reaction pathway engineering through localized microenvironment modulation. By introducing heteroatoms to induce atomic-scale rearrangements of electronic structures, geometric configurations, and quantum wavefunctions, this strategy overcomes the limitations of traditional catalysts constrained by static active sites and global electronic regulation. The AR mechanism facilitates selective bond cleavage and directional reassembly via dual-atom communicative effects and spin-polarization control, as demonstrated in electrocatalytic reaction, thermal-catalytic reaction, and fuel cells. Advanced synthesis strategies incorporating vacancy engineering and atomic layer deposition, coupled with operando characterization techniques, reveal dynamic interface evolution at sub-angstrom resolution. While significant progress has been achieved, future development requires time-resolved bond dynamics analysis, machine learning-driven multiscale modeling, and continuous-flow fabrication to realize photonic-magnetic-thermal synergies in next-generation catalytic systems. This perspective establishes AR as a universal framework bridging quantum-level electronic manipulation with macroscopic catalytic performance optimization.

关键词: Atom-realm effect, Dual-atom catalysts, Magnetic field, Reaction mechanics

Jingnan Wang, Xi Wang, Jiannian Yao. Atom-realm effect for the design of dual-atom catalysts and reaction mechanisms[J]. Chinese Journal of Chemical Engineering, 2025, 86(10): 233-242.

Jingnan Wang, Xi Wang, Jiannian Yao. Atom-realm effect for the design of dual-atom catalysts and reaction mechanisms[J]. 中国化学工程学报, 2025, 86(10): 233-242.

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