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First-Principles Study on Hydrogen Atom Hopping in NaAlH4
Published online by Cambridge University Press: 31 January 2011
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
- 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