{"record":{"author":{"account_ref":null,"orcid":null},"builds_on":[],"content_schema":"pubphys.content.revision/1","content_sha256":"c75dc5022bdb3c7e86fde266677cf907041446bb775f14c0b50bb1c23c2487a5","created":"2026-10-03T07:17:58Z","files":[],"origin":{"assisted_by":[],"kind":"seed"},"parents":["5475cf5dc5b1a72283d26dc95dc6e00d7ea4e00096a7c6492e409a1816eeb011"],"salt":"ffc79ee01e5ed19fcfd595d93a8f9afb58b091683da54af3703bbff7e5fbcc3b","schema":"pubphys.record/2","site":"pubphys.com","target":null,"type":"revision"},"content":{"answer_type":"value","assisted_by":[],"external_id":"chem.catalytic-mechanisms.ab-initio-turnover","kind":"well-posed","literature_status":"open","n":"1","parents":[],"plain":"Computer models can rank catalysts by trends, but they rarely predict the actual speed of a catalytic reaction. Small errors in computed energies change the predicted speed enormously.","posed_since":"","precise":"For benchmark heterogeneous reactions (NH3 synthesis on Ru(0001) step sites, CO oxidation on Pt(111), methanol synthesis on Cu/ZnO), predict the absolute turnover frequency under specified temperature and pressure within a factor of 10 from first-principles energetics and kinetic modeling with no fitted parameters. An answer is a protocol (electronic structure accuracy, treatment of coverage, entropy and site heterogeneity) meeting this target on several reactions.","problem_ref":null,"references":"","settled_by":"Blind comparison of computed turnover frequencies with measurements on well-characterized single-crystal or model catalysts.","status_note":"A 2005 first-principles microkinetic model of NH3 synthesis on Ru nanoparticles (Honkala et al., Science, https://doi.org/10.1126/science.1106435) matched measured rates to within about an order of magnitude, possibly helped by error cancellation; agreement across several reactions with controlled electronic-structure error is not established.","title":"First-principles prediction of absolute catalytic turnover frequencies","topic_ref":"5b12fe0152e986aca51273bb7ce568020ca70d05bd813b448aa1fd3ffa1d742c"},"attested":{"attestation":{"batch":null,"client_id":null,"id_token_sha256":null,"kind":"platform"},"record_hash":"823548a79d6fbf17b8c491181914419b7226b2d60d9c24250c7feab31f909c99","schema":"pubphys.attested/1"},"envelope":{"attested_hash":"a6aba4e13ed717de2f3cc71127f0fa21b0eefd683768b17dcc672fb097dd8270","platform_signature":{"key_id":"c6afc19b31429869751f06879c75cd64ea92654423d15b44be775bf1310a60da","sig":"8yRfRf8a8d-KeAmRayaxHz9_2xNLzGJMUHS6vePCY6zAJx-PFWRtCK7un0_j7xbHOvJyvzYYyTVp69oAvCB3Ag"},"schema":"pubphys.envelope/1"},"record_hash":"823548a79d6fbf17b8c491181914419b7226b2d60d9c24250c7feab31f909c99","leaf_index":847}