Abstract
The hydrogen adsorption on the PdTa alloy surface is studied using a pseudopotential method with a generalized gradient approximation for an exchange-correlation functional. The most preferable hydrogen adsorption sites on two low-index surfaces ((001), (110)) are determined. It is shown that hydrogen adsorption at the bridge site is preferred on the PdTa(001) surface that terminates by one or two tantalum layers and on PdTa(110). The preference of hydrogen adsorption at tantalum-rich sites is caused by partial population of its d shell. During adsorption, the electronic structure of the states involved in interaction with hydrogen is shown to change most substantially, which is accompanied by the corresponding shifts of these states and the appearance of peaks in the densities of states of the metal in the region of the hydrogen valence band. The effect of hydrogen on the electron and structural characteristics of the surfaces is analyzed. The hydrogen diffusion barriers are calculated in the bulk of the alloy and from the surface into the bulk.
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