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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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
id todo:paper_00318949_v79_n4_p_Ardenghi
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spelling todo:paper_00318949_v79_n4_p_Ardenghi2023-10-03T14:41:50Z The hydrogen interaction in an FCC FePd alloy with a vacancy Ardenghi, S. González, E. Jasen, P. Juan, A. A-density Face-centered cubic Fe-Pd alloys Hydrogen interaction Metal bonds Tetrahedral sites Electronic structure Palladium Vacancies Gas adsorption 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00318949_v79_n4_p_Ardenghi
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic A-density
Face-centered cubic
Fe-Pd alloys
Hydrogen interaction
Metal bonds
Tetrahedral sites
Electronic structure
Palladium
Vacancies
Gas adsorption
spellingShingle A-density
Face-centered cubic
Fe-Pd alloys
Hydrogen interaction
Metal bonds
Tetrahedral sites
Electronic structure
Palladium
Vacancies
Gas adsorption
Ardenghi, S.
González, E.
Jasen, P.
Juan, A.
The hydrogen interaction in an FCC FePd alloy with a vacancy
topic_facet A-density
Face-centered cubic
Fe-Pd alloys
Hydrogen interaction
Metal bonds
Tetrahedral sites
Electronic structure
Palladium
Vacancies
Gas adsorption
description 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.
format JOUR
author Ardenghi, S.
González, E.
Jasen, P.
Juan, A.
author_facet Ardenghi, S.
González, E.
Jasen, P.
Juan, A.
author_sort Ardenghi, S.
title The hydrogen interaction in an FCC FePd alloy with a vacancy
title_short The hydrogen interaction in an FCC FePd alloy with a vacancy
title_full The hydrogen interaction in an FCC FePd alloy with a vacancy
title_fullStr The hydrogen interaction in an FCC FePd alloy with a vacancy
title_full_unstemmed The hydrogen interaction in an FCC FePd alloy with a vacancy
title_sort hydrogen interaction in an fcc fepd alloy with a vacancy
url http://hdl.handle.net/20.500.12110/paper_00318949_v79_n4_p_Ardenghi
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