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Updated: Jan 6, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
Mode-selective H2O dissociation on Pt(111) under two-dimensional confinement
Nidhi Tiwari1, Sandip Ghosh1, Ashwani K Tiwari1
1Department of Chemical Sciences, Indian Institute of Science Education and Research Kolkata, Mohanpur 741246, India. ashwani@iiserkol.ac.in.
Spatial confinement using 2D materials significantly boosts water dissociation on platinum surfaces. This enhances ground-state reactivity, offering new avenues for designing efficient catalysts.
Area of Science:
- Surface Science
- Chemical Physics
- Materials Science
Background:
- Understanding how spatial confinement affects surface chemical reactions is crucial.
- Investigating water dissociation on platinum is key for catalysis.
- Two-dimensional materials like graphene offer tunable confinement effects.
Purpose of the Study:
- To explore how 2D confinement modulates water dissociation on Pt(111).
- To understand the role of vibrational energy redistribution in confined reactions.
- To identify specific 2D materials that enhance reactivity.
Main Methods:
- Employing a reaction path Hamiltonian approach.
- Analyzing vibrational energy redistribution in adiabatic and non-adiabatic regimes.
- Comparing reactivity on bare Pt(111) versus Pt(111) confined by graphene, boron nitride, and graphitic carbon nitride.
Main Results:
- 2D confinement significantly enhances water dissociation probabilities for both ground and vibrationally excited states.
- Ground-state reactivity under confinement approaches levels seen with vibrational excitation on bare surfaces.
- Graphene confinement shows the most significant enhancement, leading to near barrierless dissociation.
Conclusions:
- Spatial confinement by 2D materials is a powerful strategy to enhance surface reactivity.
- Vibrational modes, particularly symmetric stretching and bending, play a critical role in confined reactions.
- This work provides insights for rational design of catalysts through controlled spatial confinement.
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