{"id":"W3175962317","doi":"10.1016/j.jcat.2021.06.020","title":"New insights on CO and CO2 hydrogenation for methanol synthesis: The key role of adsorbate-adsorbate interactions on Cu and the highly active MgO-Cu interface","year":2021,"lang":"en","type":"article","venue":"Journal of Catalysis","topic":"Catalysts for Methane Reforming","field":"Chemical Engineering","cited_by":70,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"Horizon 2020; European Research Council; Horizon 2020 Framework Programme; Villum Fonden; University of Toronto; Danmarks Tekniske Universitet; European Commission; Stanford University","keywords":"Chemistry; Formate; Catalysis; Methanol; Density functional theory; Adsorption; Hydrogen; Photochemistry; Transition metal; Heterogeneous catalysis; Carbon monoxide; Inorganic chemistry; Transition state; Reaction intermediate; Computational chemistry; Physical chemistry; Organic chemistry","routes":{"ca_aff":false,"ca_fund":true,"ca_venue":false,"about_ca":false,"invisible_to_affiliation_only":true},"retraction":null,"screen":null,"direct_labels":[],"prediction":{"model_version":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0004270984,0.0001843405,0.0005089584,0.0002221624,0.00009639328,0.00003902112,0.0001809627,0.00007197388,0.00002049564],"category_scores_gemma":[0.001089532,0.0001036172,0.0002972382,0.0002870759,0.00007172564,0.0002894171,0.00006374792,0.0003713517,0.000003206744],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001357559,"about_ca_system_score_gemma":0.00006171846,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.00007827605,"about_ca_topic_score_gemma":0.00007150671,"domain_scores_codex":[0.9986979,0.00009249214,0.0005414569,0.0001798711,0.0003365374,0.0001516847],"domain_scores_gemma":[0.9970153,0.001808409,0.0005743531,0.0002770715,0.0002306755,0.0000942198],"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":[0.001136359,0.00008954968,0.00001026627,0.00005553362,0.001765361,0.000006855973,0.006254591,0.001906711,0.9521657,0.0008997172,0.00005216624,0.03565725],"study_design_scores_gemma":[0.0009729968,0.00007051544,0.00004334641,0.0002117894,0.000717851,0.0001164836,0.001772065,0.00415938,0.9871197,0.0005462013,0.00415748,0.0001122121],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9950177,0.001507366,0.001252659,0.001326427,0.0001246239,0.0001625658,0.00002184718,0.00000923695,0.0005775481],"genre_scores_gemma":[0.9989725,0.000267225,0.0002256398,0.00003358451,0.0001301075,0.00001459952,0.000007773506,0.00002602634,0.0003225103],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.03554503,"threshold_uncertainty_score":0.4225385,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01047294213920717,"score_gpt":0.2552676394763188,"score_spread":0.2447946973371116,"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."}}