Sulphur on rutile(1 1 0): A theoretical study

Reactions of elementary sulphur with the rutile (1 1 0) surface are of interest for catalytic desulphurization and have recently been studied experimentally. Here a complete mechanism for the sulphurization of the surface in UHV experiments has been derived from the results of first principles molecular dynamics simulations. It provides the dissociation of S₂ molecules, the reaction of S atoms with oxygen atoms in the surface, the insertion of sulphur atoms into surface vacancies and the formation of SO_x species. Possible elementary steps for these processes are discussed in the paper on the basis of the calculations.