{"id":"W4417506859","doi":"10.1021/acscatal.5c06580","title":"Elucidating the Impact of the Metal Center Identity and Macrocycle Structure of Molecular Catalysts for Electrochemical Reduction of Nitrate to Ammonia","year":2025,"lang":"en","type":"article","venue":"ACS Catalysis","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":3,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada); University of Saskatchewan; Simon Fraser University; McMaster University","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Catalysis; Tetraphenylporphyrin; Electrochemistry; Porphyrin; Phthalocyanine; Copper; Faraday efficiency; Metal; Electrocatalyst","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":[],"consensus_categories":[],"category_scores_codex":[0.0001049705,0.000116571,0.0002661577,0.0000695163,0.00004966204,0.000008734184,0.0002181764,0.00006550561,0.000003054025],"category_scores_gemma":[0.0001655986,0.00007269586,0.0002592995,0.0004701904,0.00006970696,0.00008301054,0.00009147335,0.00009390427,1.325017e-7],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.00004891742,"about_ca_system_score_gemma":0.00002728763,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003840071,"about_ca_topic_score_gemma":0.00001730434,"domain_scores_codex":[0.9992104,0.00002358616,0.0003100326,0.000172779,0.0001408998,0.0001422902],"domain_scores_gemma":[0.9993237,0.00004631586,0.000171321,0.0003192001,0.000113076,0.00002641864],"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":[0.00004975085,0.00002801985,0.0005216682,0.00006368084,0.000466133,3.719759e-8,0.0001235502,0.0002411637,0.9976954,0.000232824,0.00001905434,0.0005587535],"study_design_scores_gemma":[0.0001417795,0.0000145026,0.0009521147,0.00003027817,0.0003231918,0.000004766041,0.00009360025,0.0002956026,0.997649,0.0004344561,0.000001938465,0.00005879712],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9974836,0.0002148472,0.001914421,0.00007923358,0.00002851741,0.0001938575,0.00005669045,0.00000689747,0.00002190332],"genre_scores_gemma":[0.9994493,0.000005117706,0.0004571095,0.000003954772,0.00001832945,0.00001045355,0.00002941176,0.00001062974,0.00001567758],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001965684,"threshold_uncertainty_score":0.2964451,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005269604757198846,"score_gpt":0.2600902987050887,"score_spread":0.2548206939478899,"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."}}