Hydrogen adsorption on Pd/TiFe (110) surface

Adsorption of hydrogen on the TiFe (110) surface covered by palladium monolayer was investigated using the full potential linearized augmented plane wave method within the local density approximation. Influence of palladium coating to adsorption properties of the TiFe (110) surface as well as difference it from Pd/TiFe (100) are discussed. (C) 2003 Elsevier Science Ltd. All rights reserved.X1113sciescopu

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.X1111sciescopu

Electronic structure of low-index surfaces in austenitic and martensitic phases of TiNi and TiPd alloys

The electronic structure of some low-index surfaces for austenitic and martensitic phases of TiNi and TiPd were investigated using the full-potential linearized augmented plane-wave method. The changes in the surface densities of states (DOS) for B19'-TiNi and B19-TiPd in comparison with those for B2-phase are analyzed. According to our calculations, only insignificant changes in the electronic structure near the Fermi level were found as for bulk ground state. The formation of titanium oxide layers on TiNi substrate is discussed. (C) 2004 Elsevier B.V. All rights reserved.X119sciescopu