INVESTIGADORES
JUAN Alfredo
artículos
Título:
The hydrogen effect in the electronic structure and bonding of the B2 FeA alloy with a Fe vacancy
Autor/es:
PAULA JASEN; ESTELA GONZÁLEZ; ROMINA LUNA; GRACIELA BRIZUELA; ALFREDO JUAN
Revista:
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
Editorial:
PERGAMON-ELSEVIER SCIENCE LTD
Referencias:
Lugar: Amsterdam; Año: 2009 vol. 34 p. 9591 - 9595
ISSN:
0360-3199
Resumen:
A study of H absorption near a Fe vacancy in a B2 FeAl alloy is performed using density functional calculations. The H locates in an octahedral site (Al capped) where one of the Fe atoms in its base is replaced by a vacancy. The computed Fe?H equilibrium distance is 2.065 A and the H becomes negatively charged. The overlap population analysis reveals metal?metal bond breaking being the intermetallic bond the more affected.
