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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.

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This summary is machine-generated.

Spatial confinement using 2D materials significantly boosts water dissociation on platinum surfaces. This enhances ground-state reactivity, offering new avenues for designing efficient catalysts.

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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.