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Related Experiment Video

Updated: May 12, 2025

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

Development of a Transferable Density-Functional Tight-Binding Model for Organic Molecules at the Water/Platinum

Qing Wang¹, Mingjun Gu², Carine Michel¹

¹CNRS, ENS de Lyon, LCH, UMR 5182, 69342 Lyon cedex 07, France.

Journal of Chemical Theory and Computation

|May 9, 2025

Summary

We developed a new computational method, DFTB/ChIMES, to accurately model reactions on platinum surfaces for biomass conversion. This approach significantly improves simulation accuracy and transferability across different platinum systems, aiding catalyst development.

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Last Updated: May 12, 2025

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Published on: January 25, 2020

Area of Science:

Computational Chemistry
Materials Science
Catalysis

Background:

Modeling metal/water interfaces is crucial for catalytic transformations, especially in biomass conversion.
Accurate and efficient computational methods are needed to understand reactions at these interfaces.

Purpose of the Study:

To develop a computationally efficient and transferable method for modeling reactions at platinum/water interfaces.
To parametrize the density-functional tight-binding (DFTB) method with many-body interactions (DFTB/ChIMES) for platinum systems.

Main Methods:

Constructed Pt-H, Pt-O, and Pt-C repulsive potential splines.
Augmented pairwise parameters with many-body interactions using the Chebyshev Interaction Model for Efficient Simulation (ChIMES).
Compared DFTB and DFTB/ChIMES with DFT reference data for organic molecules on platinum surfaces.

Main Results:

DFTB/ChIMES significantly improved transferability and accuracy compared to DFTB, reducing RMSD from ~30 kcal/mol to ~10 kcal/mol.
DFTB/ChIMES accurately captured phenol adsorption on Pt(111), including water solvation effects, unlike DFTB.
Simulations showed weaker adsorption at solid/liquid interfaces than solid/gas interfaces, aligning with experimental data.

Conclusions:

DFTB/ChIMES offers a computationally efficient and transferable approach for modeling platinum/water interfaces.
The method enhances understanding of catalytic reactions, particularly for biomass conversion.
Further simulations are needed for full convergence, even with the improved DFTB method.