The role of nickel catalyst in hydrogen desorption from MgH2: A DFT study

Simone Giusepponi, Massimo Celino

Research output: Contribution to journalArticle

10 Citations (Scopus)


Magnesium hydride is a very promising material for solid-state hydrogen storage. However, some drawbacks have to be overcome to use it in real applications. The use of catalysts is a viable solution to lower the desorption temperature and increase the overall kinetics. An accurate model has been developed to study the mechanism of action of the catalyst and how it interacts with the interface MgH2-Mg, through which H atoms diffuse. The accurate evaluation of the work of adhesion and defect energy formation, versus the distance from the interface are linked to the atomic-scale structural distortion induced by the catalyst. Moreover, molecular dynamics simulations at several temperature provide a clear description of the desorption mechanism and an estimate of the desorption temperature.
Original languageEnglish
Pages (from-to)9326 - 9334
Number of pages9
JournalInternational Journal of Hydrogen Energy
Issue number30
Publication statusPublished - 10 Aug 2015


All Science Journal Classification (ASJC) codes

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

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