{"id":"W4403067834","doi":"10.1021/acscatal.4c03935","title":"Mechanism and Kinetics of Ethanol–Acetaldehyde Conversion to 1,3-Butadiene over Isolated Lewis Acid La Sites in Silanol Nests in Dealuminated Beta Zeolite","year":2024,"lang":"en","type":"article","venue":"ACS Catalysis","topic":"Zeolite Catalysis and Synthesis","field":"Chemistry","cited_by":24,"is_retracted":false,"has_abstract":true,"ca_institutions":"Canadian Light Source (Canada)","funders":"Dalian National Laboratory for Clean Energy; Canadian Light Source; Basic Energy Sciences; Fundamental Research Funds for the Central Universities; Dalian Institute of Chemical Physics; Office of Science; Dalian Maritime University; National Natural Science Foundation of China; Chemical Sciences, Geosciences, and Biosciences Division; Chinese Academy of Sciences; Iowa State University; Argonne National Laboratory; U.S. Department of Energy","keywords":"Silanol; Zeolite; Acetaldehyde; Lewis acids and bases; Chemistry; Kinetics; Catalysis; Ethanol; 1,3-Butadiene; BETA (programming language); Organic chemistry; Mechanism (biology); Stereochemistry","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":[0.00009842492,0.0002316957,0.0001592739,0.0001275878,0.00007795663,0.0002481319,0.0001756952,0.0002004079,0.0007746473],"category_scores_gemma":[0.0001132401,0.000167573,0.000218111,0.00008229531,0.0001662492,0.0002118345,0.0001233894,0.0002618254,0.0003110316],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0002464597,"about_ca_system_score_gemma":0.0001195175,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001354767,"about_ca_topic_score_gemma":0.001468316,"domain_scores_codex":[0.9999408,0.000006958659,0.000004250932,0.00001315799,0.00001809391,0.00001668221],"domain_scores_gemma":[0.9999146,0.00002201428,0.00002870699,0.000007157548,0.00001302216,0.00001442845],"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":[0.00008332096,0.00001186927,0.000649735,0.00002507845,0.000005082286,0.00004820385,0.00002112021,0.0002517491,0.9982587,0.00005780475,0.000009353489,0.0005780244],"study_design_scores_gemma":[0.000006912779,0.00009713979,0.003736171,0.0000020726,0.000006682852,0.00004067658,0.00002911894,0.003110726,0.9926992,0.00001900118,0.0002467831,0.00000565085],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9981965,0.0001831082,0.001046112,0.00001249535,0.000003414787,0.00001237946,0.00009867025,0.00002651675,0.0004207221],"genre_scores_gemma":[0.9987368,0.0001406761,0.0003934612,0.000003309918,0.00000110531,0.000007895598,0.00007406283,0.000005222725,0.000637382],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001354767,"threshold_uncertainty_score":0.002693713,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.008241813767653754,"score_gpt":0.2345107649055105,"score_spread":0.2262689511378568,"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."}}