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Ultrafast Bulk Diffusion of AlHx in High-Entropy Dehydrogenation Intermediates of NaAlH4
- Source :
- The Journal of Physical Chemistry C. 118:18356-18361
- Publication Year :
- 2014
- Publisher :
- American Chemical Society (ACS), 2014.
-
Abstract
- Using first-principles molecular dynamics (FPMD) and total-energy calculations, we demonstrate low-barrier bulk diffusion of Al-bearing species in γ-NaAlH4, a recently proposed high-entropy polymorph of NaAlH4. For charged AlH4– and neutral AlH3 vacancies, the computed barriers for diffusion are
- Subjects :
- Hydrogen
Chemistry
chemistry.chemical_element
Decomposition
Surfaces, Coatings and Films
Electronic, Optical and Magnetic Materials
Molecular dynamics
General Energy
Chemical physics
Picosecond
Physical chemistry
Dehydrogenation
Physical and Theoretical Chemistry
Diffusion (business)
Ultrashort pulse
Subjects
Details
- ISSN :
- 19327455 and 19327447
- Volume :
- 118
- Database :
- OpenAIRE
- Journal :
- The Journal of Physical Chemistry C
- Accession number :
- edsair.doi...........78c5299fa919ceb58a2473c76732aba1