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Published September 17, 2008 | Published
Book Section - Chapter Open

Modeling of Hydrogen Storage Materials: A Reactive Force Field for NaH

Abstract

Parameterization of a reactive force field for NaH is done using ab initio derived data. The parameterized force field(ReaxFFNaH) is used to study the dynamics governing hydrogen desorption in NaH. During the abstraction process of surface molecular hydrogen charge transfer is found to be well described by the parameterized force field. To gain more insight into the mechanism governing structural transformation of NaH during thermal decomposition a heating run in a molecular dynamics simulation is done. The result shows that a clear signature of hydrogen desorption is the fall in potential energy surface during heating.

Additional Information

© 2008 American Institute of Physics. This work is part of the research programs of Advanced Chemical Technologies for Sustainability (ACTS), which is funded by Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO).

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