{"schema":"pubphys.bundle/1","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 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