Oxygen-induced reconstruction of Re(10(1)over-bar0) studied by density functional theory

Using density functional theory in combination with the ab initio atomistic thermodynamics approach, we studied the structure and stability of Re (10 (1) over bar0) surfaces in contact with an oxygen atmosphere. The calculations indicate that without adsorption of oxygen, the surface is unreconstructed, but adsorption of more than 2 geometrical monolayers causes a (1 X 3) reconstruction, resembling a surface being composed of {10 (1) over bar1} microfacets. This structure is able to rationalize the different experimental observations obtained on Re(10 (1) over bar0) and will be of relevance for catalytic reactions under oxygen-rich conditions.