{"id":"W2905870145","doi":"10.1039/c8cp06545d","title":"A DFT study of direct furfural conversion to 2-methylfuran on the Ru/Co<sub>3</sub>O<sub>4</sub> surface","year":2018,"lang":"en","type":"article","venue":"Physical Chemistry Chemical Physics","topic":"Catalysis for Biomass Conversion","field":"Engineering","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Fredericton; University of New Brunswick","funders":"Natural Sciences and Engineering Research Council of Canada","keywords":"Hydrodeoxygenation; Furfural; Furfuryl alcohol; Ruthenium; Chemistry; Decarbonylation; Furan; Catalysis; Density functional theory; Carbon monoxide; Adsorption; Photochemistry; Organic chemistry; Computational chemistry; Selectivity","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":[0.0001522346,0.0006232284,0.0007433821,0.00002686199,0.0001358344,0.00004813583,0.0007193743,0.0001795091,0.00001450699],"category_scores_gemma":[0.00009685899,0.0005387644,0.0004214608,0.0008457664,0.0003148258,0.0001556353,0.0003004127,0.0005703628,0.0003500535],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002814531,"about_ca_system_score_gemma":0.00003043112,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00001020013,"about_ca_topic_score_gemma":8.43714e-7,"domain_scores_codex":[0.9972307,0.00004715145,0.0004470446,0.000746493,0.0008780195,0.0006505753],"domain_scores_gemma":[0.9978052,0.0004152252,0.0001412877,0.001105136,0.0001949205,0.0003381668],"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":[0.0001505408,0.0008981288,0.00004358753,0.0001572442,0.0002118853,0.000004205238,0.0007557809,0.0005766155,0.9923861,0.000007652197,0.003390693,0.001417591],"study_design_scores_gemma":[0.0008072885,0.0001752055,0.00006510511,0.00006883226,0.0001484517,0.000001319669,0.0002395702,0.006924429,0.9907081,0.0001288925,0.0001372279,0.000595596],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9973158,0.00001156497,0.00005730953,0.00009623286,0.0001213708,0.0004522549,0.00008323607,0.0003177903,0.001544405],"genre_scores_gemma":[0.9987954,0.000004897323,0.00001620622,0.00007425931,0.0008506609,0.00003173972,0.0001097629,0.0001095339,0.000007463264],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006347814,"threshold_uncertainty_score":0.9997064,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.009974512750149388,"score_gpt":0.2204070796519101,"score_spread":0.2104325669017607,"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."}}