{"id":"W2321539943","doi":"10.1021/jp402421q","title":"Effect of Metal–Support Interface During CH<sub>4</sub>and H<sub>2</sub>Dissociation on Ni/γ-Al<sub>2</sub>O<sub>3</sub>: A Density Functional Theory Study","year":2013,"lang":"en","type":"article","venue":"The Journal of Physical Chemistry C","topic":"Catalysts for Methane Reforming","field":"Chemical Engineering","cited_by":83,"is_retracted":false,"has_abstract":true,"ca_institutions":"University of Waterloo","funders":"","keywords":"Density functional theory; Dissociation (chemistry); Nickel; Metal; Oxide; Chemistry; Adsorption; Hydrogen; Atom (system on chip); Cluster (spacecraft); Hydrogen atom; Physical chemistry; Charge density; Crystallography; Materials science; Computational chemistry","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":[0.0001009128,0.0003029353,0.0002940239,0.0001695657,0.0004170722,0.000297014,0.0005131843,0.0003723426,0.002414987],"category_scores_gemma":[0.0002853876,0.0001704263,0.0003071516,0.0001605922,0.0002284967,0.0003703041,0.0002566162,0.0003262989,0.000165953],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0003730906,"about_ca_system_score_gemma":0.0002094142,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.002709689,"about_ca_topic_score_gemma":0.002835881,"domain_scores_codex":[0.9999336,0.000004927316,0.000002460168,0.000009499986,0.00003154001,0.00001784808],"domain_scores_gemma":[0.9999223,0.00003427962,0.000009743283,0.000006031256,0.00001806202,0.000009513715],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"bench_or_experimental","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.001552938,0.0004081707,0.009844786,0.001255042,0.0001876631,0.001045261,0.0005724326,0.08827661,0.8706388,0.005618045,0.001599867,0.01900032],"study_design_scores_gemma":[0.00008503468,0.0008394402,0.01398818,0.00003959759,0.0001100625,0.0001733521,0.0009608204,0.5244979,0.4561221,0.001192789,0.001920205,0.00007051975],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9974597,0.0003190288,0.0006642714,0.00006592912,0.00001848641,0.000006665911,0.00006702581,0.00002933468,0.00136965],"genre_scores_gemma":[0.9992514,0.0001796413,0.000287627,0.00001336905,0.000002284871,0.000006385441,0.00005965197,0.00000567213,0.0001939145],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.002709689,"threshold_uncertainty_score":0.008078992,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005194956467865931,"score_gpt":0.2207758234873451,"score_spread":0.2155808670194791,"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."}}