{"id":"W4393138765","doi":"10.1021/acs.jpcc.4c00596","title":"A Density Functional Theory Investigation of Ammonia Oxidation on the M-Doped β-Ni(OH) <sub>2</sub> (M = Cr, Co, Cu, Fe) Surfaces","year":2024,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Catalytic Processes in Materials Science","field":"Materials Science","cited_by":8,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Guelph","funders":"Social Sciences and Humanities Research Council of Canada; Natural Sciences and Engineering Research Council of Canada; Alliance de recherche numérique du Canada","keywords":"Density functional theory; Ammonia; Doping; Materials science; Inorganic chemistry; Physical chemistry; Chemistry; Computational chemistry; Organic chemistry; Optoelectronics","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":[0.0003638456,0.0005466414,0.0007132021,0.0003471288,0.0008358991,0.0005066311,0.00107145,0.001302505,0.003545475],"category_scores_gemma":[0.0004278814,0.0003527981,0.0007975135,0.0003021553,0.0005698101,0.000499402,0.0004305126,0.0009298048,0.0003035187],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008282815,"about_ca_system_score_gemma":0.00049947,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004214699,"about_ca_topic_score_gemma":0.005049322,"domain_scores_codex":[0.999826,0.00003185187,0.000003541102,0.00001586057,0.00007473203,0.00004804277],"domain_scores_gemma":[0.9998379,0.00007832944,0.00001143306,0.00001534849,0.00004218973,0.0000147408],"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":[0.00126364,0.001346087,0.006500308,0.002730914,0.0004603476,0.003412507,0.001033355,0.4414005,0.3799564,0.1194104,0.009772604,0.03271293],"study_design_scores_gemma":[0.0000384162,0.0001746402,0.002174084,0.00002855182,0.00002104422,0.0001187986,0.0001924288,0.9819395,0.01148936,0.002963419,0.0008356312,0.00002414548],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9638519,0.001459651,0.01191623,0.0009923009,0.0001568241,0.00006507929,0.0003638761,0.0001729059,0.02102132],"genre_scores_gemma":[0.9910295,0.0006244722,0.005196806,0.0001888818,0.00002735322,0.00007042364,0.0003805019,0.00003166336,0.002450394],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004214699,"threshold_uncertainty_score":0.01186073,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.0161278490590032,"score_gpt":0.2435512017819141,"score_spread":0.2274233527229109,"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."}}