First-principles study on hydrogen atom hopping in NaAlH4

H. Wang, A. Tezuka, H. Ogawa, T. Ikeshoji

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review


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 AlH4- complex into the vacancy in the AlH4- complex. Compared with the substitution enthalpy of hydrogen vacancy, the activation energy for self-diffusion is easier to achieve during the dehydrogenation process.

Original languageEnglish
Title of host publicationHydrogen Storage Materials
Number of pages4
Publication statusPublished - 2010
Event2009 MRS Fall Meeting - Boston, MA, United States
Duration: 2009 Nov 302009 Dec 4

Publication series

NameMaterials Research Society Symposium Proceedings
ISSN (Print)0272-9172


Conference2009 MRS Fall Meeting
Country/TerritoryUnited States
CityBoston, MA


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