{"id":"W4406834295","doi":"10.1016/j.apsusc.2025.162545","title":"Ab initio study of atomically dispersed catalysts on original and B-doped corrugated carbon nitride surface for effective nitrogen reduction","year":2025,"lang":"en","type":"article","venue":"Applied Surface Science","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":2,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Alberta","funders":"Natural Sciences and Engineering Research Council of Canada; Alberta Innovates","keywords":"Ab initio; Nitride; Materials science; Catalysis; Doping; Carbon fibers; Nitrogen; Carbon nitride; Reduction (mathematics); Chemical engineering; Nanotechnology; Chemistry; Optoelectronics; Composite material; Composite number; Organic chemistry; Photocatalysis; Layer (electronics); Geometry; Engineering","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":[0.0003574401,0.0005562392,0.0007684482,0.0005412256,0.001048528,0.0005915011,0.0010357,0.0012977,0.003623267],"category_scores_gemma":[0.0004677339,0.0003833793,0.0007367536,0.0004886176,0.0004337847,0.0006147886,0.0003527832,0.0007069757,0.0003609947],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0009547162,"about_ca_system_score_gemma":0.0007234328,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.008160207,"about_ca_topic_score_gemma":0.01143475,"domain_scores_codex":[0.9998497,0.00002582581,0.00000476103,0.00001450064,0.00005652103,0.00004875959],"domain_scores_gemma":[0.9998409,0.00006616048,0.00001118305,0.00001581374,0.00004998047,0.00001602393],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0006602203,0.0005181729,0.003708557,0.002149449,0.000241315,0.00167505,0.0003838892,0.8280108,0.08871473,0.04853056,0.007293948,0.01811331],"study_design_scores_gemma":[0.00008707558,0.000134501,0.001010969,0.00002473717,0.00002820155,0.00003376343,0.00007514685,0.9909327,0.004914352,0.001804564,0.000936758,0.00001725579],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9486934,0.002347833,0.01264873,0.0008872718,0.0002194322,0.00007896855,0.0006693788,0.0002280968,0.03422694],"genre_scores_gemma":[0.9903696,0.0007061222,0.006385503,0.0001010565,0.00002602043,0.00008908527,0.0004261334,0.00004593951,0.001850535],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008160207,"threshold_uncertainty_score":0.0162254,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008873251314895558,"score_gpt":0.2528714254568207,"score_spread":0.2439981741419251,"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."}}