{"paper":{"title":"Local B-site chemistry controls oxygen-vacancy energetics in Ca-Ce-Ti-Mn perovskites for thermochemical hydrogen production","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"(2) Arizona State University, (3) Sandia National Laboratories, (4) The Ohio State University), Ellen B. Stechel (2), Ivan Ermanoski (2), James E. Miller (2), Manish Kumar (1), Matthew D. Witman (3), Natalia Ali (2), Robert B. Wexler (1) ((1) Washington University in St. Louis, Shang Zhai (4)","submitted_at":"2026-07-30T18:18:47Z","abstract_excerpt":"Two-step thermochemical water splitting driven by concentrated solar heat is a scalable route to renewable hydrogen, but it requires oxides whose oxygen-vacancy formation energies balance facile reduction with favorable reoxidation. Perovskite solid solutions can tune this balance, but the relationship between bulk stoichiometry and local defect energetics remains poorly understood. Here we map oxygen-vacancy formation energetics across Ca-Ce-Ti-Mn (CCTM) perovskites by combining first-principles calculations with a coverage-constrained special quasirandom structure approach that realizes all "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.28752","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2607.28752/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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"}