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Atomic Force Microscopy

Atomic Force Microscopy

Atomic force microscopy (AFM) is a type of scanning probe microscopy that can analyze topographic details of various specimens like ceramics, glass, polymers, and biological samples. AFM offers over 1000 times more resolution than the optical imaging system. Images generated from AFM are three-dimensional surface profiles, offering an advantage over the flat, two-dimensional images from other imaging techniques.
The AFM Probe
The probe is regarded as the heart of any AFM setup and comprises the...

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Updated: Jan 13, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Multiscale Manipulation of Functional Imperfection Atomic Interfaces.

Mengyang Zhang^1,2, Xiang Luo¹, Dingyang Zhou¹

¹School of Chemistry and Molecular Engineering, Nanjing Tech University, Nanjing 211816, China.

Accounts of Chemical Research

|January 6, 2026

Summary

This summary is machine-generated.

Imperfect atomic interfaces (IAIs) offer enhanced catalytic activity by utilizing structural defects and symmetry breaking. Precise construction and stability of these interfaces are key for advanced energy conversion and storage applications.

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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.