Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1277254 | International Journal of Hydrogen Energy | 2009 | 5 Pages |
Abstract
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 Å and the H becomes negatively charged. The overlap population analysis reveals metal–metal bond breaking being the intermetallic bond the more affected.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Paula V. Jasen, Estela A. González, Romina Luna, Graciela Brizuela, Alfredo Juan,