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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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Stochastic simulation of physicochemical processes performance over supported metal nanoparticles.

Evgenii V Kovalyov¹, Vladimir I Elokhin, Aleksandr V Myshlyavtsev

¹Boreskov Institute of Catalysis SB RAS, Novosibirsk, Russian Federation.

Journal of Computational Chemistry

|May 23, 2007

Summary

A statistical lattice model reveals how nanoparticle shape changes during reactions. Adsorption-induced reshaping, like hemispheric to cone-shaped transformations, mimics experimental observations in catalytic nanoparticles.

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Area of Science:

Materials Science
Chemical Engineering
Surface Science

Background:

Nanoparticle shape and surface morphology are critical for catalytic activity.
Understanding dynamic changes under reaction conditions is essential.
Existing models often simplify the influence of reaction media on nanoparticles.

Purpose of the Study:

To develop a statistical lattice model accounting for nanoparticle shape evolution.
To investigate the impact of adsorption on nanoparticle equilibrium shape and surface morphology.
To model a reaction system including surface roughening and spillover phenomena.

Main Methods:

Development of a statistical lattice model for nanoparticles.
Simulation of monomolecular and dissociative adsorption processes.

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Analysis of adsorbate-metal interactions and their effect on particle geometry.

Modeling of a model reaction (A+B2) with surface roughening and spillover.

Main Results:

The model successfully predicts changes in nanoparticle shape and surface morphology.
Adsorbate-metal attraction drives reshaping from hemispheric to cone-shaped particles.
Observed reshaping phenomena are consistent with experimental findings in active nanoparticles.
The study incorporates surface roughening and spillover effects in a model reaction.

Conclusions:

The statistical lattice model provides a framework for understanding nanoparticle reshaping.
Adsorption is a key factor influencing nanoparticle morphology under reaction conditions.
The model's predictions align with experimental observations of reversible nanoparticle reshaping.
The study highlights the importance of considering surface phenomena like roughening and spillover.