{"id":"W2987839628","doi":"10.1016/j.mcat.2019.110606","title":"Mechanistic insights of methane conversion to ethylene over gallium oxide and gallium nitride using density functional theory","year":2019,"lang":"en","type":"article","venue":"Molecular Catalysis","topic":"Catalytic Processes in Materials Science","field":"Materials Science","cited_by":29,"is_retracted":false,"has_abstract":false,"ca_institutions":"McGill University","funders":"Fonds de recherche du Québec – Nature et technologies; Compute Canada","keywords":"Density functional theory; Catalysis; Exothermic reaction; Gallium; Ethylene; Methane; Chemistry; Oxidative coupling of methane; Photochemistry; Adsorption; Activation energy; Oxide; Reaction mechanism; Vacancy defect; Physical chemistry; Computational chemistry; Crystallography; Organic 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":[],"consensus_categories":[],"category_scores_codex":[0.001075917,0.0002332887,0.0004544853,0.0002465955,0.00007907587,0.00007345156,0.0003787377,0.000103065,0.0005247561],"category_scores_gemma":[0.0004179871,0.0002184132,0.00009575997,0.0005224765,0.0001755638,0.0002557905,0.0005147393,0.00008078836,0.0001899861],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001138916,"about_ca_system_score_gemma":0.0001427313,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0003361789,"about_ca_topic_score_gemma":0.00001223027,"domain_scores_codex":[0.9977389,0.0001422311,0.0003863388,0.0006910813,0.0007190058,0.0003224298],"domain_scores_gemma":[0.9985424,0.0001585729,0.0002247817,0.0006501009,0.0002495799,0.0001745864],"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":[0.000140426,0.00003462107,0.0001386878,0.0001235099,0.00002611023,0.000020943,0.0001365091,0.0008199928,0.9970485,0.00148313,0.00000776946,0.0000197879],"study_design_scores_gemma":[0.0003030369,0.00004841794,0.0006502325,0.00004457624,0.0001771579,0.00002793759,0.00008290011,0.000850035,0.994049,0.003479383,0.00003073856,0.0002566055],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9085634,0.0001778299,0.09046277,0.00002520341,0.0004051533,0.0002359735,0.00002105294,0.00003641455,0.00007218644],"genre_scores_gemma":[0.9943503,0.000007190586,0.005174514,0.0002869819,0.00002354041,0.000007036824,0.00002517261,0.00002304438,0.0001022041],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0857869,"threshold_uncertainty_score":0.890663,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008725556192518722,"score_gpt":0.2267972375163694,"score_spread":0.2180716813238507,"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."}}