{"id":"W4387939460","doi":"10.26434/chemrxiv-2023-5h5l5","title":"A Density Functional Theory Investigation of Ammonia Oxidation on the M-doped β-Ni(OH)2 (M = Cr, Co, Cu, Fe) Surfaces","year":2023,"lang":"en","type":"preprint","venue":"ChemRxiv","topic":"Ammonia Synthesis and Nitrogen Reduction","field":"Chemical Engineering","cited_by":0,"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":"Cobalt; Catalysis; Dopant; Chromium; Inorganic chemistry; Ammonia; Doping; Redox; Density functional theory; Cobalt oxide; Chemistry; Materials science; Metallurgy; Organic chemistry; Computational chemistry","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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0009247702,0.0003495186,0.0003951311,0.0001229933,0.0001430485,0.00004664045,0.0002985151,0.0004050558,0.0001894265],"category_scores_gemma":[0.0005463277,0.000279076,0.000230553,0.00021683,0.0001966972,0.00007341766,0.0001894247,0.0006846575,0.0002067024],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001599539,"about_ca_system_score_gemma":0.000106332,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0001333615,"about_ca_topic_score_gemma":0.00001248678,"domain_scores_codex":[0.9981052,0.0001543082,0.0004850632,0.0005314656,0.0004782882,0.0002457064],"domain_scores_gemma":[0.9981072,0.0005972641,0.0004078676,0.000621269,0.0001817881,0.00008461784],"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":[0.0001484885,0.00005328179,0.001636916,0.0002404624,0.0002735861,0.000001746167,0.0003043806,0.003732696,0.983818,0.007186019,0.002180976,0.0004234253],"study_design_scores_gemma":[0.0001461165,0.00001361226,0.01559519,0.0002282949,0.0001073286,0.000002109401,0.0001438454,0.004900069,0.9709202,0.007568386,0.00009415578,0.0002806846],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9959677,0.0001159414,0.001601395,0.0007440007,0.0006056663,0.0003570904,0.00001342883,0.0002603105,0.0003344004],"genre_scores_gemma":[0.9975438,0.00005615035,0.0003359352,0.00005322288,0.0003473279,0.00009836636,0.0002507455,0.00007095125,0.001243478],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01395828,"threshold_uncertainty_score":0.9999661,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.04984534881014873,"score_gpt":0.2413369937445303,"score_spread":0.1914916449343815,"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."}}