The hydrogen interaction in an FCC FePd alloy with a vacancy

The absorption of hydrogen in the ordered face-centered cubic FePd alloy is investigated using a density functional calculation method. Changes in the electronic structure and bonding after introducing an Fe or Pd vacancy are analysed. H locates close to a tetrahedral site and the H-metal bond is ac...

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Detalles Bibliográficos
Autores principales: Ardenghi, S., González, E., Jasen, P., Juan, A.
Formato: JOUR
Materias:
A-density
Face-centered cubic
Fe-Pd alloys
Hydrogen interaction
Metal bonds
Tetrahedral sites
Electronic structure
Palladium
Vacancies
Gas adsorption
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00318949_v79_n4_p_Ardenghi
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
Descripción
Sumario:The absorption of hydrogen in the ordered face-centered cubic FePd alloy is investigated using a density functional calculation method. Changes in the electronic structure and bonding after introducing an Fe or Pd vacancy are analysed. H locates close to a tetrahedral site and the H-metal bond is achieved at the expense of the interfacial Fe-Pd bond. © 2009 The Royal Swedish Academy of Sciences.

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