{"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":"codex-gemma-dda1882f352a","candidate_categories":["metaepi_narrow"],"consensus_categories":[],"category_scores_codex":[0.0003163893,0.0003267634,0.0006605549,0.0006907661,0.0000238516,0.0000780177,0.0003006129,0.0003494109,0.0002785448],"category_scores_gemma":[0.0001585164,0.0003211617,0.0001560228,0.001452823,0.00008831153,0.0002006748,0.000265619,0.0002693773,0.00003351247],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001278088,"about_ca_system_score_gemma":0.00003033433,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.0005977255,"about_ca_topic_score_gemma":0.0003479962,"domain_scores_codex":[0.997914,0.00006546825,0.0006248627,0.0006720875,0.0003068653,0.0004167537],"domain_scores_gemma":[0.9987714,0.0003104096,0.000108815,0.0005772465,0.0000754065,0.0001567009],"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":[0.00004818518,0.0001224874,0.008461724,0.0003694379,0.0001749961,0.0001436443,0.002619035,0.00002505406,0.9846524,0.0001758368,0.00004922254,0.003157949],"study_design_scores_gemma":[0.0004215416,0.00003667665,0.003097672,0.0003021334,0.0002774884,0.00001716928,0.000409528,0.003185275,0.9911352,0.0002069402,0.0005575609,0.0003528337],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9968726,0.001754965,0.00004583433,0.0002407501,0.0000308439,0.0001062258,0.0001253328,0.0000707143,0.0007527077],"genre_scores_gemma":[0.9984238,0.0003078581,0.0001374461,0.00005543869,0.00002308724,0.00002395626,0.0003999347,0.00005012067,0.000578424],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.006482753,"threshold_uncertainty_score":0.9999241,"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."}}