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Related Experiment Videos

How adiabatic is activated adsorption/associative desorption?

A C Luntz1, M Persson

  • 1Physics Department, University of Southern Denmark, 5230 Odense M, Denmark. luntz@fysik.sdu.dk

The Journal of Chemical Physics
|October 19, 2005
PubMed
Summary

This study quantifies friction in H2/Cu(111) and N2/Ru(0001) adsorption, finding significant increases near transition states. Non-adiabatic effects are minimal for H2/Cu(111) but crucial for N2/Ru(0001).

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Area of Science:

  • Surface science
  • Computational chemistry
  • Materials science

Background:

  • Activated adsorption is crucial for catalysis.
  • Understanding nuclear motion damping into electron-hole excitations is key.
  • Density-functional theory (DFT) provides a framework for these calculations.

Purpose of the Study:

  • To calculate friction coefficients for H2 dissociation on Cu(111) and N2 dissociation on Ru(0001).
  • To investigate the role of electron-hole excitations in nuclear motion damping.
  • To assess the impact of non-adiabatic effects on chemical reactions.

Main Methods:

  • Density-functional theory (DFT) calculations.
  • Calculation of friction coefficients.
  • Quasiclassical dynamics simulations.

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Main Results:

  • Friction coefficients increase dramatically along reaction paths towards transition states for both H2/Cu(111) and N2/Ru(0001).
  • Friction for N2/Ru(0001) is significantly larger than for H2/Cu(111).
  • Non-adiabatic effects were found to be minimal for H2/Cu(111) but important for N2/Ru(0001).

Conclusions:

  • Electron-hole pair excitations significantly influence nuclear motion during activated adsorption.
  • The electronic structure dictates the magnitude of friction and non-adiabatic effects.
  • First-principles simulations reveal the importance of the Born-Oppenheimer approximation breakdown in specific chemical systems.