{"paper":{"title":"Insights into CO dimerization at electrified Cu interfaces from large-scale machine learning simulations","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"C. Lawrence Zitnick, Daniel S. Levine, Joel B Varley, Joseph A. Gauthier, Mikael Maraschin, Muhammed Shuaibi, Nitish Govindarajan, Sushree Jagriti Sahoo, Wayu Takemura, Zachary Ulissi","submitted_at":"2025-09-22T14:56:23Z","abstract_excerpt":"Catalysis at solid-liquid interfaces underpins many energy technologies, yet ab initio simulations that capture interfacial dynamics remain prohibitively expensive. Here we introduce Open Catalyst 2025 (OC25), the largest dataset for solid-liquid interfaces. To demonstrate OC25-trained models as practical tools for electrocatalysis, we investigate CO dimerization on Cu surfaces, a key step in CO$_2$ electroreduction. Using large cells (>800 atoms) and enhanced sampling up to 7 ns - the largest explicit-solvent CO dimerization study to date - we compute free-energy profiles under varied surface"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2509.17862","kind":"arxiv","version":2},"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/2509.17862/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"}