Long-term atomistic simulation of hydrogen absorption in palladium nanocubes using a diffusive molecular dynamics method

Xingsheng Sun, Pilar Ariza, Michael Ortiz, Kevin G. Wang

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


Understanding the transport of hydrogen within metallic nanomaterials is crucial for the advancement of energy storage and the mitigation of hydrogen embrittlement. Using nanosized palladium particles as a model, recent experimental studies have revealed several interesting phenomena that occur over long time periods. The time scale of these phenomena is beyond the capability of established atomistic models such as molecular dynamics. In this work, we present the application of a new approach, referred to as diffusive molecular dynamics (DMD), to the simulation of long-term diffusive mass transport at the atomic scale. Specifically, we simulate the absorption of hydrogen by palladium nanocubes with edge lengths in the range of 4 nm and 16 nm. We find that the absorption process is dominated by the initiation and propagation of an atomistically sharp α/β Pd-H phase boundary, with thickness in the range of 0.2 to 1.0 nm, which separates an α phase core from a β phase shell. The evolution of phase boundary and the resulting local lattice deformation are described in this paper in detail. The effects of size on both equilibrium and kinetic properties are also assessed.

Original languageEnglish
Pages (from-to)5657-5667
Number of pages11
JournalInternational Journal of Hydrogen Energy
Issue number11
StatePublished - Mar 15 2018

Bibliographical note

Publisher Copyright:
© 2018 Hydrogen Energy Publications LLC


  • Diffusive molecular dynamics
  • Hydrogen absorption
  • Lattice deformation
  • Palladium nanocubes
  • Phase boundary propagation
  • Size effects

ASJC Scopus subject areas

  • Renewable Energy, Sustainability and the Environment
  • Fuel Technology
  • Condensed Matter Physics
  • Energy Engineering and Power Technology


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