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An Analytical Bond Order Potential for Mg-H Systems.

Xiaowang Zhou1, Shinyoung Kang2, Tae Wook Heo2

  • 1Sandia National Laboratories, Livermore, California, 94550, USA.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|January 16, 2019
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Summary

Researchers developed a new Mg-H bond potential for molecular dynamics simulations. This tool accurately models hydrogen storage material properties and (de)hydrogenation reactions, aiding future research.

Keywords:
interatomic potentialkineticsmolecular dynamicsthermodynamics

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Area of Science:

  • Materials Science
  • Computational Chemistry
  • Chemical Engineering

Background:

  • Magnesium-based materials offer high hydrogen storage capacity.
  • Understanding thermodynamic and kinetic limitations is crucial for improving performance.
  • Magnesium hydride (MgH2) dehydrogenation involves complex structural phase transformations.

Purpose of the Study:

  • To develop an analytical bond order potential for Mg-H systems.
  • To enable molecular dynamics studies of Mg-based hydrogen storage materials.
  • To investigate thermodynamics, kinetics, and mechanisms of (de)hydrogenation.

Main Methods:

  • Developed an analytical bond order potential for Mg-H interactions.
  • Validated the potential against various elemental and compound configurations (clusters, bulk lattices).
  • Employed molecular dynamics simulations to study (de)hydrogenation reactions.

Main Results:

  • The potential accurately reproduces property trends for diverse Mg-H configurations.
  • Simulations successfully captured key (de)hydrogenation reactions (2H → H2 and 2H + Mg → MgH2).
  • The potential correctly assigns lowest Gibbs free energies to equilibrium H2 and MgH2 phases.

Conclusions:

  • The developed Mg-H bond potential is suitable for molecular dynamics simulations.
  • This potential facilitates the study of complex (de)hydrogenation mechanisms in Mg-based materials.
  • The methodology allows direct observation of atomic processes during hydrogen storage and release.