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Related Experiment Video

Updated: May 5, 2026

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

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Published on: September 28, 2016

Evolution of Metastable Structures at Bimetallic Surfaces from Microscopy and Machine-Learning Molecular Dynamics.

Jin Soo Lim¹, Jonathan Vandermause^2,3, Matthijs A van Spronsen^1,4

¹Department of Chemistry and Chemical Biology, Harvard University, Cambridge, Massachusetts 02138, United States.

Journal of the American Chemical Society

|August 15, 2020

Summary

We uncovered new atomic-level restructuring mechanisms for palladium on silver surfaces. This reveals how silver encapsulation of palladium islands impacts catalytic activity and surface dynamics.

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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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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

Area of Science:

Materials Science
Surface Science
Heterogeneous Catalysis

Background:

Surface composition and morphology in bimetallic systems often differ significantly from bulk properties.
Understanding interface restructuring is critical for applications in catalysis and materials science.

Purpose of the Study:

To provide an unprecedented atomistic view of the long-time scale restructuring of palladium (Pd) deposited on silver (Ag).
To identify and characterize novel surface restructuring mechanisms in unbiased manner.

Main Methods:

Utilized a combination of microscopy and spectroscopy.
Developed and applied accelerated machine-learning molecular dynamics simulations.
Employed an automated analysis method for mechanistic investigation.

Main Results:

Discovered previously unidentified restructuring mechanisms: Pd-Ag place exchange, Ag pop-out, and step dynamics.
Observed layer-by-layer Pd dissolution preceded by Ag encapsulation of Pd islands.
Identified significant Ag migration and extensive vacancy pit formation within microseconds.
Characterized metastable Ag-encapsulated Pd structures with enhanced reactant accessibility.

Conclusions:

The study reveals novel, unbiased mechanisms of surface restructuring in Pd-Ag systems.
Ag encapsulation of Pd islands creates catalytically important metastable structures.
The developed computational approach is broadly applicable to complex multimetallic systems for mechanistic investigations.