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: | Simone Giusepponi, Massimo Celino |
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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 |
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