{"id":"W3108857827","doi":"10.1021/acs.jpcc.0c07097","title":"Optimal Oxygen Vacancy Concentration for CO<sub>2</sub> Reduction in LSFCr Perovskite: A Combined Density Functional Theory and Thermogravimetric Analysis Measurement Study","year":2020,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Advancements in Solid Oxide Fuel Cells","field":"Materials Science","cited_by":25,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Calgary","funders":"Canada First Research Excellence Fund; Alberta Innovates; European Cooperation in Science and Technology; Compute Canada","keywords":"Thermogravimetric analysis; Density functional theory; Perovskite (structure); Materials science; Adsorption; Catalysis; Dopant; Oxide; Oxygen; Chemical engineering; Physical chemistry; Chemical physics; Inorganic chemistry; Computational chemistry; Chemistry; Crystallography; Doping; Metallurgy; Organic chemistry","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":[0.0001544452,0.0001894815,0.0002397451,0.0001585621,0.0001676,0.0002772345,0.0003417316,0.0003055274,0.0007154547],"category_scores_gemma":[0.0001824712,0.0001232844,0.0003056425,0.0001759379,0.0001806174,0.0002265871,0.000122119,0.0002868199,0.0001601199],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003643997,"about_ca_system_score_gemma":0.0001584821,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00140433,"about_ca_topic_score_gemma":0.002118972,"domain_scores_codex":[0.9999071,0.000005686851,0.000003519877,0.00002067778,0.00004978222,0.00001314599],"domain_scores_gemma":[0.9999428,0.00001870546,0.00001003995,0.00000328203,0.00002105658,0.000004154924],"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":[0.0001262625,0.00006753116,0.001123335,0.0001422517,0.00001567078,0.00006887123,0.00004262778,0.005908942,0.985732,0.0005573744,0.0002792916,0.005935982],"study_design_scores_gemma":[0.00000862457,0.0001528199,0.002029567,0.000004976807,0.00002049946,0.00004666402,0.00006310234,0.1149532,0.8817877,0.0001516783,0.0007655793,0.00001565534],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9912479,0.0008488101,0.005739698,0.0001659244,0.0000229222,0.00001193137,0.0001835782,0.00008261012,0.00169658],"genre_scores_gemma":[0.997066,0.0002388695,0.002238841,0.00001598395,0.000004341961,0.000008953708,0.00008670981,0.00001090096,0.0003293895],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.00140433,"threshold_uncertainty_score":0.002792358,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02347436983390339,"score_gpt":0.263803720846273,"score_spread":0.2403293510123696,"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."}}