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

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Identifying Representative Structural Model in Atomically Dispersed Catalysts.

Guolei Cai¹, Haifeng Lv², Yifan Li²

¹Hefei National Laboratory for Physical Sciences at the Microscale, CAS Key Laboratory of Materials for Energy Conversion, Collaborative Innovation Center of Chemistry for Energy Materials (iChEM), Department of Applied Chemistry, University of Science and Technology of China, Hefei 230026, China.

Journal of the American Chemical Society

|September 25, 2025

Summary

This study introduces a new X-ray absorption spectroscopy method to accurately identify the structures of atomically dispersed catalysts (ADCs). This protocol enhances the reliability of active site identification for improved catalyst design.

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Area of Science:

Catalysis
Materials Science
Spectroscopy

Background:

Atomically dispersed catalysts (ADCs) offer high metal utilization and activity.
Characterizing the precise coordination structure of ADCs is challenging due to complexity and light element identification.

Purpose of the Study:

To develop a protocol for interpreting X-ray absorption spectroscopy (XAS) data.
To accurately identify the representative structures of atomically dispersed catalysts (ADCs).

Main Methods:

Interpreting XAS data by integrating average coordination numbers.
Analyzing oxidation states of central metal atoms.
Identifying specific light elements bonded to metal atoms.

Main Results:

The proposed protocol is applicable to single-, dual-, and trimetal atom catalysts.
It provides a more rational method for structural assignment of ADCs.
Improved reliability in identifying active sites.

Conclusions:

The developed protocol addresses limitations in current ADC structural assignments.
It lays the groundwork for more accurate structure-activity relationship studies.
Enables precise characterization of catalytic active sites.