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First-Principles Study on Hydrogen Atom Hopping in NaAlH4

Published online by Cambridge University Press:  31 January 2011

Hao Wang,
Akinori Tezuka,
Hiroshi Ogawa and
Tamio Ikeshoji
Hao Wang
Affiliation:
kou.ou@aist.go.jp, National Institute of Advanced Industrial Science and Technology(AIST), Research Institute for Computational Sciences, Tsukuba, Japan
Akinori Tezuka
Affiliation:
tezuka.akinori@aist.go.jp, National Institute of Advanced Industrial Science and Technology(AIST), Research Institute for Computational Sciences, Tsukuba, Ibaraki, Japan
Hiroshi Ogawa
Affiliation:
h.ogawa@aist.go.jp, National Institute of Advanced Industrial Science and Technology(AIST), Research Institute for Computational Sciences, Tsukuba, Ibaraki, Japan
Tamio Ikeshoji
Affiliation:
t.ikeshoji@aist.go.jp, National Institute of Advanced Industrial Science and Technology(AIST), Research Institute for Computational Sciences, Tsukuba, Japan
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Abstract

Hydrogen vacancy effect on the activation energy for self-diffusion is investigated by NEB method. The path was calculated by moving a hydrogen atom from a nearby complex into the vacancy in another complex. Compared with the substitution enthalpy of hydrogen vacancy, the activation energy for self-diffusion is easier to achieve during the dehydrogenation process.

Keywords

hydrogenationdiffusionkinetics

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1216: Symposium W – Hydrogen Storage Materials , 2009, 1216-W08-30
Copyright
Copyright © Materials Research Society 2010

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