Title
The quantum free energy barrier for hydrogen vacancy diffusion in Na <inf>3</inf>AlH <inf>6</inf>
Date Issued
28 November 2012
Access level
metadata only access
Resource Type
journal article
Author(s)
Università la Sapienza
Abstract
The path integral single sweep method is used to assess quantum effects on the free energy barrier for hydrogen vacancy diffusion in a defective Na 3AlH 6 crystal. This process has been investigated via experiments and simulations due to its potential relevance in the H release mechanism in sodium alanates, prototypical materials for solid state hydrogen storage. Previous computational studies, which used density functional methods for the electronic structure, were restricted to a classical treatment of the nuclear degrees of freedom. We show that, although they do not change the qualitative picture of the process, nuclear quantum effects reduce the free energy barrier height by about 18% with respect to the classical calculation improving agreement with available neutron scattering data. © 2012 the Owner Societies.
Start page
15458
End page
15463
Volume
14
Issue
44
Language
English
OCDE Knowledge area
Física y Astronomía
Física de partículas, Campos de la Física
Scopus EID
2-s2.0-84867966125
Source
Physical Chemistry Chemical Physics
ISSN of the container
14639076
Sources of information:
Directorio de Producción Científica
Scopus