A study of H absorption near a Fe vacancy in a B2 FeAl alloy was performed using density functional calculations. The H locates in an octahedral site (Al capped) where one of the Fe atoms in its base was replaced by a vacancy. The computed Fe–H equilibrium distance was 2.065Å and the H becomes negatively charged. The overlap population analysis reveals metal–metal bond breaking being the intermetallic bond the more affected.

The Hydrogen Effect in the Electronic Structure and Bonding of the B2 FeAl Alloy with a Fe Vacancy. P.V.Jasen, E.A.González, R.Luna, G.Brizuela, A.Juan: International Journal of Hydrogen Energy, 2009, 34[23], 9591-5