International Journal of Hydrogen Energy, Vol.34, No.23, 9591-9595, 2009
The hydrogen effect in the electronic structure and bonding of the B2 FeAl alloy with a Fe vacancy
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 angstrom and the H becomes negatively charged The overlap population analysis reveals metal-metal bond breaking being the intermetallic bond the more affected (C) 2009 Professor T Nejat Veziroglu Published by Elsevier Ltd. All rights reserved