| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1564501 | Computational Materials Science | 2006 | 4 Pages |
Abstract
We present ab initio investigation of the surface electronic structure for several Ti- and Pd-based alloys. Hydrogen adsorption on the low-index clean surfaces and with Pd coating is discussed. The adsorption of atomic hydrogen is found to be preferable on the Ti-terminated B2-TiMe(0 0 1), where Me = Fe, Ni, Pd and on the Ta-terminated PdTa(0 0 1) surface. The Me-bridge geometry is the most stable among four sites considered for adsorption onto TiMe(1 1 0) surface.
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Authors
S.E. Kulkova, V.E. Egorushkin, D.I. Bazhanov, S.V. Eremeev, S.S. Kulkov,