Multiscale Manipulation of Functional Imperfection Atomic Interfaces.

Area of Science:

• Materials Science
• Catalysis
• Surface Chemistry

Background:

• Traditional catalysts with perfect crystalline interfaces have inherent activity limitations.
• Imperfect atomic interfaces (IAIs) feature structural defects and symmetry breaking, enabling tunable electronic properties.
• IAIs offer a promising strategy to overcome limitations in traditional catalysts for energy conversion and storage.

Purpose of the Study:

• To systematically summarize the design and functionalization strategies of IAIs developed over the past decade.
• To elucidate the unique roles of IAIs in synthesizing high-value chemicals and transforming small molecules.
• To provide a theoretical framework and practical methods for developing high-performance catalysts based on IAIs.

Main Methods:

• Multiscale structural regulation, including interface space limitation, template-guided assembly, and competitive chemical bond modulation.
• Tuning spin state, orbital electron configuration, or charge distribution of interface atoms.
• Combining theoretical calculations and in situ characterization for interface analysis and optimization.

Main Results:

• IAIs expose highly active unsaturated sites and optimize electron transfer pathways through rational interfacial manipulation.
• Strategies like heteroatomic coordination fine-tune the d-band center and promote electron transfer, enhancing catalytic function.
• The study highlights the intrinsic relationship between IAI structure and catalytic performance.

Conclusions:

• IAIs provide a novel platform for designing advanced catalysts by leveraging controlled imperfections.
• Precise construction and stability of IAIs with customized defect configurations are crucial for industrial catalysis.
• IAIs offer a viable pathway towards high-performance catalysts for diverse chemical transformations.