{"id":"W2978163392","doi":"10.1002/cjce.23655","title":"A theoretical study of the reverse water‐gas shift reaction on Ni(111) and Ni(311) surfaces","year":2019,"lang":"en","type":"article","venue":"The Canadian Journal of Chemical Engineering","topic":"Catalytic Processes in Materials Science","field":"Materials Science","cited_by":36,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Natural Science Foundation of Tianjin City; Natural Science Foundation of Hebei Province; Nederlandse Organisatie voor Wetenschappelijk Onderzoek; National Natural Science Foundation of China","keywords":"Water-gas shift reaction; Redox; Adsorption; Chemistry; Density functional theory; Reaction mechanism; Nickel; Physical chemistry; Materials science; Catalysis; Inorganic chemistry; Computational chemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":false,"ca_venue":true,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"metacan-v3-hybrid-931329e0061c","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0002380904,0.0004083581,0.0005114024,0.000357937,0.000721777,0.0004271177,0.001073067,0.0007188928,0.003255351],"category_scores_gemma":[0.0004059466,0.0002903828,0.0004950074,0.0003098132,0.0006207352,0.0005319944,0.000324649,0.0003851729,0.0002273692],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0008599284,"about_ca_system_score_gemma":0.0006380387,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.005817985,"about_ca_topic_score_gemma":0.003623798,"domain_scores_codex":[0.9998995,0.00001438202,0.0000022253,0.000008957326,0.000042694,0.0000322116],"domain_scores_gemma":[0.9998918,0.00005606921,0.000007922335,0.00001608343,0.00002216968,0.000006001392],"domain_codex":null,"domain_gemma":null,"domain_candidate":null,"domain_consensus":null,"study_design_codex":"simulation_or_modeling","study_design_gemma":"simulation_or_modeling","study_design_scores_codex":[0.0002972543,0.000207839,0.002955593,0.001049576,0.00007633547,0.0008995422,0.0003844925,0.767283,0.0711085,0.136795,0.001165206,0.01777769],"study_design_scores_gemma":[0.00003525641,0.0001150358,0.001203039,0.00001850093,0.00001707819,0.00006679957,0.000176222,0.9793859,0.01078646,0.00721042,0.0009718211,0.00001331488],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9329555,0.000815156,0.03092124,0.0003846414,0.00004264364,0.00009965099,0.0002190528,0.0001280811,0.03443401],"genre_scores_gemma":[0.9940802,0.0003035026,0.004025704,0.00002327074,0.000005018344,0.00005302028,0.00008505745,0.00001400917,0.001410207],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.005817985,"threshold_uncertainty_score":0.01156825,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.005267736171572546,"score_gpt":0.1918560705277018,"score_spread":0.1865883343561293,"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."}}