{"id":"W3198846399","doi":"10.1016/j.jcis.2021.09.026","title":"Transition-metal-free boron doped SbN monolayer for N2 adsorption and reduction to NH3: A first-principles study","year":2021,"lang":"en","type":"article","venue":"Journal of Colloid and Interface Science","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":15,"is_retracted":false,"has_abstract":false,"ca_institutions":"University of Toronto","funders":"National Postdoctoral Program for Innovative Talents; National Natural Science Foundation of China","keywords":"Monolayer; Adsorption; Transition metal; Chemistry; Orbital hybridisation; Catalysis; Atom (system on chip); Boron; Metal; Electrochemistry; Density functional theory; Atomic orbital; Inorganic chemistry; Physical chemistry; Computational chemistry; Molecule; Molecular orbital; Electrode; Organic chemistry; Molecular orbital theory","routes":{"ca_aff":true,"ca_fund":false,"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":[0.0002298106,0.0003143846,0.0006487395,0.00009177458,0.0005553982,0.0003821425,0.0006385375,0.0006281578,0.001061112],"category_scores_gemma":[0.000159943,0.0002680294,0.0003176432,0.0001288227,0.0002408033,0.0003458109,0.0002476037,0.0005280718,0.0001818403],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0005396452,"about_ca_system_score_gemma":0.0002695681,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00402372,"about_ca_topic_score_gemma":0.008674218,"domain_scores_codex":[0.999868,0.00001393952,0.000002795819,0.00001937817,0.00006544112,0.00003050757],"domain_scores_gemma":[0.9999605,0.0000145985,0.000003622464,0.000004687392,0.00001026234,0.000006300001],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002295361,0.0001026927,0.0002867954,0.0004348054,0.00003607047,0.0001355258,0.0001319624,0.002516791,0.9894019,0.002694998,0.0006296479,0.003399326],"study_design_scores_gemma":[0.00006785383,0.0006857148,0.002645019,0.00004318633,0.00006111741,0.0002186133,0.0002353397,0.09718701,0.8940407,0.0005695773,0.004188202,0.00005765966],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9893345,0.001385472,0.003911326,0.0002489103,0.00006567688,0.00002625974,0.0001172166,0.00006497687,0.004845589],"genre_scores_gemma":[0.9933171,0.0009532037,0.003500378,0.00006105157,0.0000106962,0.00002065567,0.00008826819,0.00001898883,0.002029677],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00402372,"threshold_uncertainty_score":0.008000612,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01951534627618124,"score_gpt":0.2670860689872005,"score_spread":0.2475707227110193,"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."}}