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A DFT study on hydrogen diffusion across zinc surfaces at low coverage.

Mihaela Buga1, Teodora Murariu2, Larisa-Milena Pioraş-Ţimbolmaş2,3

  • 1National Research and Development Institute for Cryogenic and Isotopic Technologies Rm.Valcea ICSI ENERGY, 4 Uzinei Str., 240050, Rm.Valcea, Romania.

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Summary

Hydrogen diffusion on zinc surfaces is key for the hydrogen evolution reaction (HER) and Zn-ion battery stability. Surface vibrations significantly enhance hydrogen diffusion rates on Zn, impacting battery performance.

Keywords:
DFTHydrogen diffusionMolecular dynamicsVan der WaalsZinc surface

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Area of Science:

  • Surface Science
  • Electrochemistry
  • Materials Science

Background:

  • Hydrogen diffusion on zinc (Zn) surfaces is critical for the hydrogen evolution reaction (HER).
  • The HER is essential for aqueous Zn-ion batteries, influencing their cycling stability.
  • A clear understanding of the interplay between hydrogen diffusion, Zn surface properties, and HER is lacking.

Purpose of the Study:

  • To investigate the dynamics of hydrogen on Zn surfaces.
  • To elucidate the role of surface properties and vibrations in hydrogen diffusion.
  • To establish the fundamental relationship between hydrogen diffusion and the HER on Zn.

Main Methods:

  • Density Functional Theory (DFT) calculations.
  • Ab initio molecular dynamics (AIM) simulations.
  • Calculation of vibrational density of states and diffusion coefficients.

Main Results:

  • AIM data enabled estimation of adsorbed hydrogen's vibrational density of states and diffusion coefficients.
  • Vibrational analysis revealed parallel surface motion of hydrogen atoms at frequencies similar to surface phonons.
  • Diffusion coefficients on a 'frozen' Zn surface were orders of magnitude lower than those with surface phonons present.

Conclusions:

  • Surface phonons play a significant role in facilitating hydrogen diffusion on Zn surfaces.
  • Understanding these vibrational effects is crucial for optimizing the HER and Zn-ion battery performance.
  • This study provides fundamental insights into hydrogen-surface interactions relevant to energy storage technologies.