Hydrogen Desorption from Mg Hydride: An Ab Initio Study
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2012-07-01
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| Series: | Crystals |
| Subjects: | |
| Online Access: | http://www.mdpi.com/2073-4352/2/3/845 |