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A Molecular-Dynamics Study on Metal-Immersed Hydrogen Fluids

Published online by Cambridge University Press:  31 January 2011

Yasushi Takeuchi ,
Masahiko Katagiri ,
Hidehiro Onodera  and
Hiroshi Ogawa
Yasushi Takeuchi
Affiliation:
TAKEUCHI.Yasushi@nims.go.jp, National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Japan
Masahiko Katagiri
Affiliation:
katagiri.masahiko@nims.go.jpmasa.katagiri@nifty.com, National Institute for Materials Science, 1-2-1 Sengen, Tsukuba, Ibaraki, 305-0047, Japan, 090-2495-5468
Hidehiro Onodera
Affiliation:
onodera.hidehiro@nims.go.jp, National Institute for Materials Science, Computational Materials Science Center, Tsukuba, Ibaraki, Japan
Hiroshi Ogawa
Affiliation:
h.ogawa@aist.go.jp, National Institute of Advanced Industrial Science and Technology, Research Institute for Computational Sciences, 1-1-1, Umezono, Tsukuba, Ibaraki, 305-8568, Japan
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Abstract

This work is aimed at the interactions between hydrogen atoms contained in high concentrations in metal lattices. Effects of metals on hydrogen interactions are surveyed by carrying out molecular dynamics (MD) simulations on hydrogen fluids containing palladium atoms, from a viewpoint in contrast to previous simulations on low concentrations of hydrogen in metal lattices. Some results of these simulations reveal the dissociation of H2 molecules to H atoms due to the presence of Pd atoms under densification, and therefore imply the change of attractive H-H interactions in H2 molecules to repulsive interactions of H atoms in Pd lattices. These repulsive interactions are consistent with an empirical “2-Å rule” of hydrogen atoms in metal lattices, and impose limits on hydrogen-storage capacities of metals.

Keywords

metalHsimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1216: Symposium W – Hydrogen Storage Materials , 2009 , 1216-W08-05
Copyright
Copyright © Materials Research Society 2010

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