Paper Titles

Innovative Systems for Hydrogen Storage
p.176

Nanonickel Catalyst for Kinetic Destabilization of LiAlH₄ (Lithium Alanate) for Facile Discharge of Hydrogen
p.182

Hydrogen Storage on Beryllium-Coated Toroidal Carbon Nanostructure C₁₂₀ Modeled with Density Functional Theory
p.188

Simple and Binary Hydrogen Clathrate Hydrates: Synthesis and Microscopic Characterization through Neutron and Raman Scattering
p.196

Numerical Simulation of Hydrogen Dynamics at a Mg-MgH₂Interface
p.205

Thermodynamic Database for Hydrogen Storage Materials
p.213

Environmental Reactivity of Solid State Hydride Materials: Modeling and Testing for Air and Water Exposure
p.219

Feasibility of Liquid Fuels for SOFC with Ni-Base Anode
p.230

Fabrication of an Intermediate-Temperature Anode-Supported Planar SOFC Via Tape Casting and Lamination
p.237

HomeAdvances in Science and TechnologyAdvances in Science and Technology Vol. 72Numerical Simulation of Hydrogen Dynamics at a...

Numerical Simulation of Hydrogen Dynamics at a Mg-MgH₂Interface

Article Preview

Abstract:

Hydrogen desorption from hydride matrix is still an open field of research. Extensive abinitio molecular dynamics simulations are performed to characterize the desorption process at the interface MgH2-Mg. The numerical model succesfully repoduces the experimental desorption temperature for the hydride with and without Fe catalyst. Formation energies and work of adhesion are computed and linked to the desorption mechanism. Moreover a detailed analysis of the structural data reveals the role played by the catalysts in the lowering the desorption temperature.

You might also be interested in these eBooks

5th FORUM ON NEW MATERIALS PART A

Info:

Periodical:

Advances in Science and Technology (Volume 72)

Pages:

205-212

DOI:

https://doi.org/10.4028/www.scientific.net/AST.72.205

Citation:

Cite this paper

Online since:

October 2010

Authors:

Simone Giusepponi, Massimo Celino

Keywords:

Ab Initio, Desorption, Hydrogen Storage, Magnesium Hydride, Molecular Dynamic (MD)

Export:

RIS, BibTeX

Price:

Permissions CCC:

Request Permissions

Permissions PLS:

Request Permissions

Сopyright:

© 2010 Trans Tech Publications Ltd. All Rights Reserved

Share:

Citation:

[1] L. ~ Schlapbach, A. ~ Zuttel:, Nature~{\bf Vol. 414 (2001)}, pp.353-358 (2001). \bibitem{berube}.

[2] V. ~ B\eérubé\, e, G. ~ Radtke, M. ~ Dresselhaus, G. ~ Chen:, Int. ~ J. ~ Energy~ Res. ~ Vol. {\bf 31 (2007)}, p.637 (2007). \bibitem{huot}.

[3] J. ~ Huot, G. Liang, S. Boily, A. ~ Van~ Neste, R. ~ Schulz:, J. ~ Alloy Compd~ Vol. {\bf 293-295 (1999)}, p.495 (1999).

[4] bibitem{hanada} N. ~ Hanada, T. ~ Ichikawa, S. ~I. ~ Orimo, H. ~ Fujii:, J. ~Alloys ~Compd. ~{\bf Vol. 366 (2004)}, p.269 (2004). \bibitem{vittori2}.

[5] M. ~ Vittori~ Antisari, A. ~ Aurora, D. ~ Mirabile~ Gattia, A. ~ Montone:, Scripta Mat. Vol. {\bf 61 (2009)}, p.1064 (2009). \bibitem{2}.

DOI: 10.1016/j.scriptamat.2009.08.030

[6] B. ~ Sakintuma, F. ~ Lamary-Darkrim, M. ~ Hirscher:, Int. ~ J. ~ of Hydrogen Energy~{\bf Vol. 32 (2007)}, p.1121 (2007). \bibitem{shang}.

[7] C. X. Shang, M. Bououdina, Y. Song, Z. X. Guo:, Int. ~ J. ~ of Hydrogen Energy~ Vol. {\bf 29 (2007)}, p.73 (2007).

[8] \bibitem{vittori} M. ~Vittori~ Antisari, A. ~ Montone, A. ~ Aurora, M. ~ R. ~ Mancini, D. ~ Mirabile~ Gattia, L. ~ Pilloni:, Intermetallics Vol. {\bf 17 (2009)}, p.596 (2009).

DOI: 10.1016/j.intermet.2009.01.014

[9] \bibitem{pasquini} L. ~Pasquini, E. ~ Callini, E. ~ Piscopiello, A. ~ Montone, M. ~ Vittori~ Antisari, E. ~ Bonetti:, Appl. ~ Phys. ~Lett. Vol. {\bf 94 (2009)}, p.041918 (2009). \bibitem{larsson}.

DOI: 10.1063/1.3077186

[10] P. ~Larsson, C. ~ M. ~ Arau\'jo, J. ~ A. ~ Larsson, P. ~ Jena, R. ~ Ahuja:, PNAS~{\bf Vol. 105}, (2008), p.8227 (2008).

[11] bibitem{tsuda} M. ~Tsuda, W. ~ A. ~ Di\~{n}ño, H. ~ Kasai, H. ~ Nakanishi:, Appl. ~ Phys. ~ Lett. Vol. {\bf 86 (2005)}, p.213109 (2005).

DOI: 10.1063/1.1931045

[12] bibitem{hao} S. ~ Hao, D. ~ S. ~ Sholl:, Appl. ~ Phys. ~ Lett. Vol. {\bf 93 (2008)}, p.251901 (2008).

[13] bibitem{cpmd} CPMD, www. cpmd. org, Copyright IBM Corp. 1990-2008, Copyright MPI fȕ{\u}r Festkö{\, o}rperforshung Stuttgart 1997--(2001).

[14] bibitem{goed} S. ~ Goedecker, M. ~ Teter, J. ~ Hutter:, Phys. ~ Rev. ~ B Vol. {\bf 54}, (1996), p.1703 (1996).

[15] J.F. Pelletier, J. Huot, M. Sutton, R. Schulz, A.R. Sandy, L.B. Lurio, S.G.J. Mochrie: Phys. Rev. B Vol. 63 (2001), p.052103.

[156] \bibitem{higuchi} K. Higuchi, K. ~ Yamamoto, H. ~ Kajioka, K. ~ Toiyama, M. ~ Honda, S. ~ Orimo, H. ~ Fujii:, J. ~Alloys. ~Comp. Vol. {\bf 330-332 (2002)}, p.526 (2002).

DOI: 10.1016/s0925-8388(01)01542-0

[16] : Vol. (2001)p. \bibitem{kelekar}.

[17] R. ~ Kelekar, H. ~ Giffard, S. ~T. ~ Kelly, B. ~M. ~ Clemens:, J. ~ Appl. ~ Phys. ~ Vol. {\bf 101} (2007), p., 114311 (2007).

[18] S. Nosé: J. Chem. Phys. Vol. 81 (1984), p.511; Mol. Phys. Vol. 52 (1984), p.255. W.G. Hoover: Phys. Rev. A Vol. 31, (1985) p.1965. H.

[1] Dj.M. Maric, P.F. Meier and S.K. Estreicher: Mater. Sci. Forum Vol. 83-87 (1992), p.119.

[2] M.A. Green: High Efficiency Silicon Solar Cells (Trans Tech Publications, Switzerland 1987).

[3] Y. Mishing, in: Diffusion Processes in Advanced Technological Materials, edtied by D. Gupta Noyes Publications/William Andrew Publising, Norwich, NY (2004), in press.

[4] G. Henkelman, G. Johannesson and H. Jónsson, in: Theoretical Methods in Condencsed Phase Chemistry, edited by S.D. Schwartz, volume 5 of Progress in Theoretical Chemistry and Physics, chapter, 10, Kluwer Academic Publishers (2000).

[5] R.J. Ong, J.T. Dawley and P.G. Clem: submitted to Journal of Materials Research (2003).

[6] P.G. Clem, M. Rodriguez, J.A. Voigt and C.S. Ashley, U.S. Patent 6, 231, 666. (2001).

[7] Information on http: /www. weld. labs. gov. cn.