Hydrogen desorption from Mg hydride: An Ab initio study

Simone Giusepponi, Massimo Celino

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Hydrogen desorption from hydride matrix is still an open field of research. By means of accurate first-principle molecular dynamics (MD) simulations an Mg-MgH2 interface is selected, studied and characterized. Electronic structure calculations are used to determine the equilibrium properties and the behavior of the surfaces in terms of structural deformations and total energy considerations. Furthermore, extensive ab-initio molecular dynamics simulations are performed at several temperatures to characterize the desorption process at the interface. The numerical model successfully reproduces the experimental desorption temperature for the hydride. © 2011 by the authors; licensee MDPI, Basel, Switzerland.
Original languageEnglish
Pages (from-to)845 - 860
Number of pages16
JournalCrystals
Volume2
Issue number3
DOIs
Publication statusPublished - 4 Jul 2012

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All Science Journal Classification (ASJC) codes

  • Chemical Engineering(all)
  • Materials Science(all)
  • Condensed Matter Physics
  • Inorganic Chemistry

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