Abstract
The microscopic mechanisms of oxygen adsorption on the doped Ti3Al(0001) surface are investigated by the projector augmented-wave method within the density functional theory. Changes of the adsorption energy due to 4d-metals and p-elements of IIIA and IVA groups being in the first and second neighbors to the oxygen atom on the surface are estimated. It is demonstrated that mechanisms being responsible for the change of the adsorption energy of oxygen in the first neighbors to the impurity atom are the same irrespective of both adsorption position and occupied Al or Ti site. The increase/decrease of the adsorption energy in the specific position is determined by competition of ionic and covalent contributions to oxygen binding energy as follows from analysis of electronic properties of systems under question. The impurity being in the second neighbors of oxygen affects the adsorption energy indirectly via hybridization with alloy surface atoms involved in the direct interaction with oxygen.
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