The Interaction of Simple Adsorbates with TiNi Surfaces #

Motivation. 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. Method. The computations were made with the full potential linearized augmented plain wave method. We have used the software WIEN2k, www.wien2k.at. Results. 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 structur