{"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":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0001099307,0.0004930111,0.0006453758,0.0002956534,0.0006623769,0.0004081184,0.0009580979,0.001162393,0.01244945],"category_scores_gemma":[0.0002867559,0.0002405472,0.0005824976,0.0003583869,0.0003487296,0.0004677469,0.0003754615,0.0006089877,0.0007382098],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0006510594,"about_ca_system_score_gemma":0.000489157,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.01221819,"about_ca_topic_score_gemma":0.01710361,"domain_scores_codex":[0.9999114,0.00001085082,0.000002472857,0.00001102664,0.0000293207,0.00003487672],"domain_scores_gemma":[0.9998925,0.00004110713,0.000008981566,0.00001382315,0.0000307742,0.00001285523],"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":[0.001486076,0.001074137,0.01647253,0.003998151,0.0007772879,0.005395242,0.0006785895,0.6483838,0.1518986,0.09318739,0.03375463,0.04289349],"study_design_scores_gemma":[0.0001150898,0.0003280585,0.01150985,0.00008184109,0.0001119566,0.0002804535,0.0004354379,0.966458,0.01128904,0.005097956,0.00425062,0.00004165533],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9238156,0.001691786,0.00603856,0.001076762,0.0001974183,0.00006173824,0.002510217,0.0002302706,0.06437759],"genre_scores_gemma":[0.9938365,0.0004148095,0.001145073,0.0001070569,0.00001867773,0.00004866193,0.0009667365,0.00003900907,0.003423442],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.01244945,"threshold_uncertainty_score":0.04164755,"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."}}