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Updated: Jun 19, 2026

Ligand-Mediated Nucleation and Growth of Palladium Metal Nanoparticles

Ligand-Mediated Nucleation and Growth of Palladium Metal Nanoparticles

Published on: June 25, 2018

Development of a ReaxFF potential for Au-Pd.

Yu V Rusalev¹, A V Motseyko², A A Guda¹

¹The Smart Materials Research Institute, Southern Federal University, Sladkova 178/24, Rostov-on-Don 344090, Russia.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|November 11, 2022

Summary

Researchers developed a new ReaxFF potential for gold-palladium (Au-Pd) alloys, crucial for designing advanced nanocatalysts. This validated potential accurately predicts alloy properties, enabling efficient simulations for materials discovery.

Keywords:

Au–Pd alloy Monte-Carlo method ReaxFF molecular dynamics nanoparticles

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Area of Science:

Computational Materials Science
Catalysis
Nanotechnology

Background:

Bimetallic alloys like gold-palladium (Au-Pd) offer synergistic effects, outperforming single components in applications such as heterogeneous nanocatalysis.
Accurate theoretical simulations are essential for designing novel Au-Pd nanocatalyst systems, but ab initio methods like density functional theory (DFT) are computationally limited.
Atomistic potentials, such as ReaxFF, offer a balance of chemical accuracy and computational efficiency for simulating larger systems and longer timescales.

Purpose of the Study:

To construct and validate a ReaxFF reactive force-field potential specifically for the gold-palladium (Au-Pd) system.
To enable reliable atomistic simulations for the rational design of Au-Pd based heterogeneous nanocatalysts.
To provide accurate parametrizations that can describe experimental bulk properties and phase transitions.

Main Methods:

Developed ReaxFF potential for Au-Pd using ab initio DFT calculations on various structures (bulk, slabs, nanoparticles) with different stoichiometries.
Validated the ReaxFF potential through molecular dynamics (MD) and Monte Carlo (MC) simulations.
Compared simulation results with experimental data for bulk mechanical and thermal properties, and phase transition temperatures.

Main Results:

Presented several optimal ReaxFF parametrizations for the Au-Pd system.
The developed potentials accurately describe experimental bulk mechanical and thermal properties of Au-Pd alloys.
The parametrizations successfully predict atomic order-disorder phase transition temperatures and resulting ordered crystal structures.

Conclusions:

The validated ReaxFF potential provides a computationally efficient and accurate tool for simulating Au-Pd systems.
This enables further exploration and rational design of Au-Pd based nanocatalysts for various applications.
The study establishes robust validation criteria for developing new atomistic potentials.