Theoretical study of the electronic structure and hydrogen adsorption properties in B2-TiFe thin films with Pd coating

The electronic structure of Pd-covered TiFe (001) surface was studied using the full-potential linearized augmented plane wave method with local density approximation for the exchange-correlation potential. The electronic structure changes introduced by Pd in the surface layers of B2-TiFe (001) are analyzed. The influence of hydrogen and oxygen on the electronic properties and surface electronic structure of clean B2-TiFe (001) and with monolayer of Pd is discussed. (C) 2003 International Association for Hydrogen Energy. Published by Elsevier Ltd. All rights reserved.