{"paper":{"title":"Interaction energies of H$_2$ and CO on transition-metal surfaces computed by a range-separated hybrid van der Waals density functional","license":"http://creativecommons.org/licenses/by-nc-nd/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.chem-ph","authors_text":"Per Hyldgaard","submitted_at":"2026-07-16T14:38:21Z","abstract_excerpt":"Dissociative chemisorption (DC) of H$_2$ on the Cu(111) surface is a prototypical problem for understanding elements of heterogeneous catalysis [Science 326, 832 (2009)]. The challenge lies in modeling the reaction dynamics that in turn reflects a classical potential for atomic deformations, friction, and inelastic scattering. Here, I test the use of a set of range-separated hybrid (RSH) van der Waals density functionals (vdW-DFs) [JPCM 37, 211501 (2025)] on their ability to describe the classical barrier for dynamics in this H$_2$+Cu(111) DC problem. I furthermore document use of a variant fo"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2607.15066","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/2607.15066/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"}