Hydrogen storage in MgH

Simone Giusepponi, Massimo C Elino, Fabrizio Cleri, Amelia Montone

Research output: Contribution to conferencePaper

Abstract

We studied the atomic-level structure of a model Mg-MgH2interface by means of the Car-Parrinello molecular dynamics method (CPMD). The interface was characterized in terms of total energy calculations, and an estimate of the work of adhesion was given, in good agreement with experimental results on similar systems. Furthermore, the interface was studied in a range of temperatures of interest for the desorption of hydrogen. We determined the diffusivity of atomic hydrogen as a function of the temperature, and give an estimate of the desorption temperature.
Original languageEnglish
DOIs
Publication statusPublished - 2008
Externally publishedYes
EventSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007 - Boston, United States
Duration: 1 Jan 2008 → …

Conference

ConferenceSymposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007
CountryUnited States
CityBoston
Period1/1/08 → …

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All Science Journal Classification (ASJC) codes

  • Atomic and Molecular Physics, and Optics
  • Materials Science(all)
  • Condensed Matter Physics

Cite this

Giusepponi, S., C Elino, M., Cleri, F., & Montone, A. (2008). Hydrogen storage in MgH. Paper presented at Symposium on Theory, Modeling and Numerical Simulation of Multiphysics Behavior, 2007, Boston, United States. https://doi.org/10.4028/www.scientific.net/SSP.139.23