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 SOx species. Possible elementary steps for these processes are discussed in the paper on the basis of the calculations.