{"paper":{"title":"Interpretable, Physics-Informed Learning Reveals Sulfur Adsorption and Poisoning Mechanisms in 13-Atom Icosahedra Nanoclusters","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.atm-clus","authors_text":"Alexandre C. Dias, Celso R. C. R\\^ego, Diego Guedes-Sobrinho, Jo\\~ao Marcos T. Palheta, Krys Elly de Ara\\'ujo Batista, Maur\\'icio J. Piotrowski, Oct\\'avio Rodrigues Filho, Raiane Ferreira Monteiro, Renato Luis Tame Parreira, Tulio Gnoatto Grison","submitted_at":"2026-01-20T10:58:40Z","abstract_excerpt":"Transition-metal nanoclusters exhibit structural and electronic properties that depend on their size, often making them superior to bulk materials for heterogeneous catalysis. However, their performance can be limited by sulfur poisoning. Here, we use dispersion-corrected density functional theory (DFT) and physics-informed machine learning to map how atomic sulfur adsorbs and causes poisoning on 13-atom icosahedral clusters from 30 different transition metals (3$d$ to 5$d$). We measure which sites sulfur prefers to adsorb to, the thermodynamics and energy breakdown, changes in structure, such"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2601.13845","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/2601.13845/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"}