{"id":"W4399667093","doi":"10.1021/acs.iecr.4c01200","title":"The Role of Transition Metals on CeO<sub>2</sub>Supported for CO<sub>2</sub>Adsorption by DFT and Machine Learning Analysis","year":2024,"lang":"en","type":"article","venue":"Industrial & Engineering Chemistry Research","topic":"Catalytic Processes in Materials Science","field":"Materials Science","cited_by":12,"is_retracted":false,"has_abstract":true,"ca_institutions":"Natural Resources Canada; University of Waterloo","funders":"Natural Resources Canada","keywords":"Adsorption; Catalysis; Transition metal; Gibbs free energy; Density functional theory; Materials science; Oxide; Molecular dynamics; Thermodynamics; Physical chemistry; Chemistry; Computational chemistry; Metallurgy; Physics","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":[],"consensus_categories":[],"category_scores_codex":[0.0045087,0.0002522351,0.0003932947,0.0002138207,0.0002682579,0.0005144118,0.0004720348,0.0002665034,0.00004189123],"category_scores_gemma":[0.001509505,0.0002145733,0.0001357541,0.001226273,0.0002970689,0.0002429923,0.000105058,0.000637153,0.00001518517],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001694803,"about_ca_system_score_gemma":0.0001898808,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00002793745,"about_ca_topic_score_gemma":0.000001925168,"domain_scores_codex":[0.9970713,0.0001003964,0.0005414161,0.0006580605,0.0009716111,0.0006572569],"domain_scores_gemma":[0.9979903,0.001153478,0.0001061463,0.0003629965,0.0002134824,0.0001736363],"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":[0.0001393912,0.00002870478,0.00000550205,0.0002071619,0.00009593773,0.000003580338,0.0001062993,0.006365247,0.9909718,0.00003320594,0.0001751309,0.001868048],"study_design_scores_gemma":[0.0003175452,0.0000901714,0.00000488046,0.000114512,0.0001232676,0.00001000521,0.00008444863,0.05698958,0.9408677,0.0001161514,0.001087173,0.0001945857],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9967909,0.0007378418,0.001096872,0.0002063268,0.0002073664,0.0003926701,0.0003739545,0.0001456425,0.00004846961],"genre_scores_gemma":[0.9990907,0.0001753341,0.00001812655,0.000002891909,0.0003061358,0.0001322436,0.0001970602,0.00003906633,0.00003845997],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.05062434,"threshold_uncertainty_score":0.8750045,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.03278837612505548,"score_gpt":0.2996649066026452,"score_spread":0.2668765304775897,"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."}}