{"id":"W4400358363","doi":"10.26434/chemrxiv-2024-p9ntc","title":"How Ir-Rh Alloys Improve Electrochemical Ammonia Oxidation Activity Studied by Density Functional Theory","year":2024,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":0,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Density functional theory; Ammonia; Electrochemistry; Desorption; Alloy; Catalysis; Chemistry; Work (physics); Inorganic chemistry; Computational chemistry; Physical chemistry; Materials science; Thermodynamics; Electrode; Adsorption; Organic chemistry","routes":{"ca_aff":true,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":false},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003844262,0.0006425621,0.0006228324,0.00009481534,0.0001173583,0.0001880766,0.0002916688,0.0008507197,0.00005803344],"category_scores_gemma":[0.0002925534,0.0006200481,0.000420666,0.0001639322,0.0001185391,0.0001109814,0.0007061169,0.00191839,0.00009230505],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006330785,"about_ca_system_score_gemma":0.0001239515,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002118762,"about_ca_topic_score_gemma":0.000003425918,"domain_scores_codex":[0.9974224,0.00006764067,0.0003159084,0.001174914,0.0004818151,0.000537298],"domain_scores_gemma":[0.9986421,0.0001860335,0.0002184521,0.0006202972,0.0001542769,0.0001787805],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.000177256,0.0001547718,0.00002015173,0.0003170594,0.0005847925,0.000004061225,0.00004551401,0.00001064095,0.9903625,0.001514731,0.002915367,0.003893109],"study_design_scores_gemma":[0.0002162455,0.00001894964,0.00009283226,0.00008042581,0.0003287837,0.000009445554,0.00003882118,0.002917445,0.9901111,0.00462613,0.0009659462,0.000593928],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9776657,0.001600018,0.01734951,0.001042398,0.001061178,0.0003828919,0.00001847664,0.0005726832,0.0003071796],"genre_scores_gemma":[0.9941533,0.00009264968,0.0006092101,0.00003438109,0.001185658,0.00023075,0.000250836,0.0001254342,0.003317849],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0167403,"threshold_uncertainty_score":0.9996251,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01161882190591571,"score_gpt":0.2139113461339608,"score_spread":0.2022925242280451,"validation_status":"score_only:v0-immature-baseline","note":"Baseline scores from an immature model (maturity gate not passed). Scores rank; they never assert a category."}}