Hydrogen Storage in MgH2 Matrices: An Ab-Initio Study of Mg-MgH2 Interface

Simone Giusepponi; Massimo Celino; Fabrizio Cleri; Amelia Montone

doi:10.4028/www.scientific.net/SSP.139.23

Paper Titles

Preface

Atomistic Simulations of the Aluminum-Silicon Interfaces under Shear Loading
p.1

Shock Loading of Bone-Inspired Metallic Nanocomposites
p.11

Hydrogen Storage in MgH₂ Matrices: An Ab-Initio Study of Mg-MgH₂ Interface
p.23

First-Principles Calculations of the Atomic and Electronic Structures in Au-Pd Slab Interfaces
p.29

In-Diffusion and Out-Diffusion of Oxygen from a Composite Containing Random Traps
p.35

Effects of Supports on Hydrogen Adsorption on Pt Clusters
p.41

First-Principles Calculations of Pd/Au(100) Interfaces with Adsorbates
p.47

In-Plane Rotated Crystal Structure in Continuous Growth of Bismuth Cuprate Superconducting Film
p.53

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Hydrogen Storage in MgH₂ Matrices: An Ab-Initio Study of Mg-MgH₂ Interface

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.