{"id":"W4392013985","doi":"10.1021/acs.jpcc.3c06417","title":"Unraveling the Enhanced N<sub>2</sub> Activity on CuNi Alloy Catalysts for Ammonia Production: Experiments, DFT, and Statistical Analysis","year":2024,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":9,"is_retracted":false,"has_abstract":true,"ca_institutions":"Institut National de la Recherche Scientifique","funders":"Natural Sciences and Engineering Research Council of Canada; Mitacs; Japan Society for the Promotion of Science; Canada Research Chairs; Ministry of Education, Culture, Sports, Science and Technology; Canada Foundation for Innovation; Compute Canada","keywords":"Alloy; Ammonia production; Ammonia; Catalysis; Production (economics); Materials science; Metallurgy; Chemical engineering; Chemistry; Organic chemistry; Engineering; Economics","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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002493036,0.0003203988,0.0003873009,0.0002709755,0.0002355593,0.0002074793,0.0005300675,0.0004544177,0.0009870201],"category_scores_gemma":[0.0008037481,0.0001935395,0.0002154572,0.0002775116,0.0003691113,0.0003342493,0.0001840278,0.0003024741,0.00006705131],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0004341727,"about_ca_system_score_gemma":0.0002021217,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.003807781,"about_ca_topic_score_gemma":0.004918854,"domain_scores_codex":[0.9999154,0.00001722522,0.000005584498,0.00001376114,0.00003252006,0.00001544291],"domain_scores_gemma":[0.9997675,0.0001460144,0.00002634931,0.00001809762,0.0000347077,0.000007363119],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"bench_or_experimental","study_design_scores_codex":[0.0007947117,0.0002585741,0.02087501,0.001665543,0.000216328,0.001245559,0.0003477735,0.5077488,0.4095808,0.01684954,0.001813274,0.03860409],"study_design_scores_gemma":[0.00001995497,0.0001327203,0.00516403,0.00001201272,0.0000272485,0.00006058186,0.00008691593,0.9192085,0.07341756,0.001199601,0.0006496077,0.00002114207],"study_design_candidate":"bench_or_experimental","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9945821,0.0002528781,0.003120265,0.00009884281,0.00001214394,0.000009647981,0.0001696907,0.00006463104,0.001689916],"genre_scores_gemma":[0.9975566,0.0001087625,0.002096626,0.00001176625,0.00000352574,0.00001083645,0.00007627428,0.00001046329,0.0001250993],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.003807781,"threshold_uncertainty_score":0.00757122,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.011823666756628,"score_gpt":0.2642363586125731,"score_spread":0.2524126918559451,"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."}}