{"paper":{"title":"Scattering of CO from Vacant-MoSe$_2$ with O Adsorbates: Is CO$_2$ Formed?","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.chem-ph","authors_text":"J. I\\~naki Juaristi, Maite Alducin, Ra\\'ul Bomb\\'in, Ricardo D\\'iez Mui\\~no","submitted_at":"2024-09-22T08:34:59Z","abstract_excerpt":"Using ab initio molecular dynamics (AIMD) simulations, based on density functional theory that also accounts for van der Waals interactions, we study the oxidation of gas phase CO on MoSe$_2$ with a Se vacancy and oxygen coverage of 0.125~ML. In the equilibrium configuration, one of the O atoms is adsorbed on the vacancy and the other one atop one Se atom. Recombination of the CO molecule with the second of these O atoms to form CO$_2$ is a highly exothermic reaction, with an energy gain of around 3~eV. The likeliness of the CO oxidation reaction on this surface is next examined by calculating"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2409.14362","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/2409.14362/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"}