{"id":"W4415880595","doi":"10.1016/j.cclet.2025.112056","title":"Two-dimensional conductive M3(HITP)2 metal-organic frameworks as high-performance single-atom catalysts for electrocatalytic nitric oxide reduction to hydroxylamine: A DFT study","year":2025,"lang":"en","type":"article","venue":"Chinese Chemical Letters","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":0,"is_retracted":false,"has_abstract":false,"ca_institutions":"","funders":"National Key Research and Development Program of China; Fundamental Research Funds for the Central Universities; Chinese Academy of Sciences; National Natural Science Foundation of China; Canadian Anesthesiologists' Society","keywords":"Hydroxylamine; Catalysis; Adsorption; Electrochemistry; Selectivity; Density functional theory; Selective catalytic reduction","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.000217718,0.0005707447,0.0007032499,0.0003616574,0.0001720599,0.00005425249,0.0004185132,0.0002895439,0.00002996254],"category_scores_gemma":[0.0005531961,0.000511935,0.0002298624,0.001384021,0.00009633318,0.0002797814,0.0001681152,0.0008026675,0.00007399877],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006227416,"about_ca_system_score_gemma":0.000066767,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00008770994,"about_ca_topic_score_gemma":0.000001494404,"domain_scores_codex":[0.9972904,0.00003677172,0.0006386788,0.0009518065,0.0004103319,0.0006720101],"domain_scores_gemma":[0.9985904,0.0002939597,0.0001504082,0.0005890202,0.0001599574,0.0002162733],"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":[0.0003361906,0.0004403673,0.0001563046,0.00007524379,0.0004165801,0.00000514398,0.0001329349,0.001403415,0.9958807,0.00006794259,0.0007194527,0.0003657115],"study_design_scores_gemma":[0.001159582,0.00008547921,0.0002760353,0.00009445695,0.0003015255,0.00005230077,0.00009135675,0.001979138,0.995088,0.000309575,0.00003456819,0.000527964],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9950381,0.0001491954,0.001510015,0.001523863,0.0003790931,0.001062921,0.00001131122,0.0002714511,0.00005405697],"genre_scores_gemma":[0.9953361,0.000001197195,0.002659623,0.0007458166,0.0004149945,0.0003909502,0.0001467674,0.00009444753,0.0002100619],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00129998,"threshold_uncertainty_score":0.9997332,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005929208627161544,"score_gpt":0.2358328974190987,"score_spread":0.2299036887919372,"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."}}