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We present a detailed investigation of the structure and activity of extendeddefects namely monoatomic steps on (1x1)-TiO2(110). Specifically, the two moststable <001> and <1-11> step edges are considered. Employing an automatedgenetic algorithm that samples a large number of candidates for each step edge,more stable, reconstructed structures were found for the <1-11> step edge,while the bulk truncated structures were recovered for the <001> step edge. Wedemonstrate how oxygen vacancies along these defects have lower formationenergies than on flat terraces and how water and methanol molecules adsorbdissociatively on reduced <1-11> step edges. Our findings are in agreement withearlier experimental results and indicate an important contribution from stepedges to the reactivity of the TiO2(110) surface.

Steps on Rutile TiO2(110): Active Sites for Water and Methanol Dissociation