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Hydrogen evolution on single-crystal copper and silver: a theoretical study.

Elizabeth Santos1, Kay Pötting, Angelica Lundin

  • 1Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|January 27, 2010
PubMed
Summary
This summary is machine-generated.

Hydrogen evolution on copper and silver surfaces is faster on (111) than (100) facets due to more favorable adsorption energy. This study combines density functional theory and a novel theoretical approach to understand reaction rates.

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Area of Science:

  • Electrochemistry
  • Surface Science
  • Computational Chemistry

Background:

  • Understanding hydrogen evolution reaction (HER) mechanisms on metal surfaces is crucial for catalysis.
  • Single-crystal surfaces provide well-defined models for studying fundamental reaction steps.

Purpose of the Study:

  • Investigate the kinetics of hydrogen evolution on single-crystal copper and silver.
  • Determine the factors influencing reaction rates on different crystallographic planes.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Application of a newly developed theoretical model.
  • Analysis of adsorption energies and reaction pathways.

Main Results:

  • Reaction rate at short times is governed by the first proton transfer step.
  • Hydrogen evolution is faster on (111) surfaces than (100) surfaces for both copper and silver.
  • Lower adsorption energy on (111) surfaces is the primary reason for the increased rate.

Conclusions:

  • The (111) facets of copper and silver exhibit superior performance for hydrogen evolution compared to (100) facets.
  • Electrochemical desorption is identified as the likely second step on silver surfaces and potentially on copper.
  • The findings provide fundamental insights into HER mechanisms on coinage metals.