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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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Ring Polymer Molecular Dynamics Rates for Hydrogen Recombinative Desorption on Pt(111).

Liang Zhang¹, Florian Nitz^2,3, Dmitriy Borodin³

¹Department of Chemistry and Chemical Biology, Center for Computational Chemistry, University of New Mexico, Albuquerque, New Mexico 87131, United States.

Precision Chemistry

|June 27, 2025

Summary

This summary is machine-generated.

Ring polymer molecular dynamics (RPMD) theory accurately predicts hydrogen recombinative desorption rates on platinum surfaces. The study highlights reactant zero-point energy as the key quantum effect, not tunneling.

Keywords:

nuclear quantum effect potential energy surface rate coefficients recombinative desorption ring polymer molecular dynamics

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Published on: June 24, 2022

Area of Science:

Surface Science
Chemical Physics
Computational Chemistry

Background:

Recombinative desorption (RD) of hydrogen on Pt(111) is vital for heterogeneous catalysis.
Accurate experimental data for H2 RD rates provide benchmarks for theoretical models.
Understanding nuclear quantum effects is crucial for precise reaction rate predictions.

Purpose of the Study:

To apply ring polymer molecular dynamics (RPMD) rate theory to H2 RD on Pt(111).
To investigate the role of nuclear quantum effects, including zero-point energy and tunneling.
To compare theoretical predictions with recent high-accuracy experimental measurements.

Main Methods:

Utilized first-principles potential energy surface calibrated with experimental data.
Employed ring polymer molecular dynamics (RPMD) rate theory.
Calculated H2 RD rate coefficients across various temperatures.

Main Results:

RPMD rate coefficients closely matched experimental data (within a factor of 2).
Demonstrated the capability of RPMD theory in handling quantum effects in surface reactions.
Identified reactant zero-point energy as the dominant nuclear quantum effect.

Conclusions:

RPMD theory is a reliable method for studying surface reactions with quantum effects.
Zero-point energy plays a more significant role than tunneling in this H2 RD system.
The findings offer valuable insights into the mechanism of heterogeneous catalysis.