{"paper":{"title":"Steps on Rutile TiO2(110): Active Sites for Water and Methanol Dissociation","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Bj{\\o}rk Hammer, Henrik H. Kristoffersen, Jess Stausholm-M{\\o}ller, Lasse B. Vilhelmsen, Umberto Martinez","submitted_at":"2011-11-02T09:08:50Z","abstract_excerpt":"We present a detailed investigation of the structure and activity of extended defects namely monoatomic steps on (1x1)-TiO2(110). Specifically, the two most stable <001> and <1-11> step edges are considered. Employing an automated genetic 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. We demonstrate how oxygen vacancies along these defects have lower formation energies than on flat terraces and how water and methanol mol"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1111.0428","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"}