{"id":"W4366580344","doi":"10.1021/acscatal.3c00513","title":"Identifying the Activity Origin of a Single-Atom Au<sub>1</sub>/Nb<sub>2</sub>O<sub>5</sub> Catalyst for Hydrodeoxygenation of Methylcatechol: A Stable Substitutional Au<sup>+</sup> Site","year":2023,"lang":"en","type":"article","venue":"ACS Catalysis","topic":"Catalysis and Hydrodesulfurization Studies","field":"Engineering","cited_by":27,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada)","funders":"Higher Education Discipline Innovation Project; Science and Technology Commission of Shanghai Municipality; Ministry of Science and Technology of the People's Republic of China; National Natural Science Foundation of China","keywords":"Hydrodeoxygenation; Catalysis; Heterolysis; Density functional theory; Chemistry; Crystallography; Atom (system on chip); Dissociation (chemistry); Computational chemistry; Physical chemistry; Organic chemistry; Selectivity","routes":{"ca_aff":true,"ca_fund":false,"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":[0.00008629969,0.000199555,0.0002243603,0.0001117022,0.0001286116,0.0002232096,0.0002778876,0.0002768211,0.0005545742],"category_scores_gemma":[0.000187163,0.0001306632,0.0001243687,0.00007111428,0.0002696833,0.0002529339,0.0002155623,0.0002623264,0.0001539481],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002747953,"about_ca_system_score_gemma":0.0001871778,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0006237964,"about_ca_topic_score_gemma":0.001635808,"domain_scores_codex":[0.9999413,0.000005834137,0.000003448029,0.00001464142,0.00002259855,0.0000120949],"domain_scores_gemma":[0.9999497,0.00001040675,0.00001426036,0.00000668259,0.00001136422,0.000007539062],"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":[0.00004303057,0.000007214127,0.0005454628,0.00009421031,0.000006556946,0.0000352311,0.00002416643,0.0005034184,0.995515,0.0005093114,0.00003650205,0.002679766],"study_design_scores_gemma":[0.000002603143,0.00007406945,0.001120528,0.000003296105,0.000009500368,0.00007003212,0.00003408389,0.005909794,0.9919837,0.0001148516,0.0006746002,0.000002949303],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.990815,0.0006325315,0.00690449,0.0000610137,0.00001169325,0.00001430292,0.00005385205,0.00004812777,0.00145895],"genre_scores_gemma":[0.995838,0.0001703594,0.003700874,0.00000634747,0.000001313596,0.000005403086,0.00004721686,0.000007394699,0.0002230759],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.0006237964,"threshold_uncertainty_score":0.001993775,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03041526401808353,"score_gpt":0.2507938483492286,"score_spread":0.2203785843311451,"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."}}