Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT

ABSTRACT - Internet Electron. J. Mol. Des. November 2004, Volume 3, Number 11, 720-727

The Interaction of Simple Adsorbates with TiNi Surfaces Svetlana Kulkova, Dmitriy Chudinov, Sergey Eremeev, and Sergey Kulkov Internet Electron. J. Mol. Des. 2004, 3, 720-727

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Abstract:
We present an ab initio investigation of the surface electronic structure of B2-TiNi (001) and (110) thin films with adsorbed hydrogen atoms and with Pd coating. This study can be useful for understanding of electron factors which are responsible for hydrogen adsorption on metal surface and allow to increase surface reactivity by alloying. The computations were made with the full potential linearized augmented plain wave method. We have used the software WIEN2k, www.wien2k.at. The adsorption and binding energies are calculated when hydrogen adsorbs on the TiNi or TiFe (001) surface in the "hollow" position. The influence of Pd coating on the surface (001) and (110) electronic structure is discussed. The change of the local electronic structure in the presence of Pd is analyzed in dependence on interfacial atoms or Pd place on the surface. The hydrogen adsorption is preferable on Ti-terminated B2-TiNi (001) surface as in the case of B2-TiFe (001). It is shown that Pd influences the surface ES significantly when Ni is interfacial atom in the case (001) surface or Pd locates above Ni on TiNi (110). Since Pd coating is well permeable for hydrogen the adsorption properties of Pd-covered and clean TiNi (110) can be the same. The interaction between the H orbitals and the metal d-states depends strongly on the adsorption geometry. The present results are very important for understanding of microscopic origin of the metal alloys surface reactivity. The calculations allow to predict the preferable surface orientation and its composition.

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