| Title | Hydrogen storage in MgH2 matrices: An ab-initio study of Mg-MgH2 interface |
|---|---|
| Publication Type | Articolo su Rivista peer-reviewed |
| Year of Publication | 2008 |
| Authors | Giusepponi, S., Celino M., Cleri F., and Montone Amelia |
| Journal | Solid State Phenomena |
| Volume | 139 |
| Pagination | 23-28 |
| ISSN | 10120394 |
| Keywords | Atomic-level structures, Computer simulation, Hydrogen, Hydrogen storage, Materials behavior, Multi-physics, Nonmetals, Numerical simulations, Reconnaissance aircraft |
| Abstract | We studied the atomic-level structure of a model Mg-MgH2 interface 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. |
| Notes | cited By 3; Conference of Theory, Modeling and Numerical Simulation of Multi-Physics Materials Behavior ; Conference Date: 26 November 2007 Through 30 November 2007; Conference Code:72571 |
| URL | https://www.scopus.com/inward/record.uri?eid=2-s2.0-47249133678&doi=10.4028%2f3-908451-56-6.23&partnerID=40&md5=04cd55fa7b2356026c81a9c668be274c |
| DOI | 10.4028/3-908451-56-6.23 |
| Citation Key | Giusepponi200823 |
