{"id":"W4244993273","doi":"10.26434/chemrxiv-2021-7z76q","title":"Mechanism of Ammonia Oxidation to Dinitrogen, Nitrite, andNitrate on 𝛽-Ni(OH)2 from First-Principles Simulations","year":2021,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":1,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo; University of Guelph","funders":"Waterloo Institute for Nanotechnology, University of Waterloo; Natural Sciences and Engineering Research Council of Canada; Canada Research Coordinating Committee; Ontario Research Foundation; Canada Foundation for Innovation; Compute Canada; University of Waterloo","keywords":"Chemistry; Nitrite; Nitrate; Ammonia; Inorganic chemistry; Catalysis; Electrocatalyst; Deprotonation; Ammonia production; Reaction mechanism; Organic chemistry; Electrochemistry; Physical chemistry; Ion; Electrode","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":[0.0003917343,0.0006889359,0.0009856226,0.0005057112,0.0009546058,0.0008764618,0.001431673,0.001573938,0.005953481],"category_scores_gemma":[0.0004874429,0.0005869116,0.001029692,0.0003831141,0.0008850115,0.000806323,0.0005669157,0.0007985278,0.0004180193],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.001563261,"about_ca_system_score_gemma":0.001495385,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01547168,"about_ca_topic_score_gemma":0.0106589,"domain_scores_codex":[0.99984,0.0000315898,0.000005003105,0.00001548515,0.00004900923,0.00005883767],"domain_scores_gemma":[0.9998431,0.00007389751,0.00001151745,0.00001226221,0.00003264218,0.00002647895],"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":[0.0001830485,0.0001542698,0.001796933,0.0002614832,0.00007891835,0.0004152656,0.0001859016,0.9532491,0.007534146,0.02985733,0.002414903,0.003868684],"study_design_scores_gemma":[0.00006355907,0.00004019216,0.0005382838,0.00001427152,0.00001140062,0.0000236614,0.00003607092,0.9939976,0.0006147219,0.003987099,0.0006608445,0.00001231458],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.901334,0.0008525384,0.03411634,0.001157188,0.0001852946,0.0002459045,0.002224192,0.0003819362,0.05950252],"genre_scores_gemma":[0.980141,0.0005266861,0.009582918,0.0003032967,0.00003886176,0.0005089716,0.001159649,0.0001385346,0.00760009],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01547168,"threshold_uncertainty_score":0.03076321,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03618266904280242,"score_gpt":0.2493362097411736,"score_spread":0.2131535406983712,"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."}}