{"id":"W4390349481","doi":"10.1016/j.jechem.2023.12.014","title":"High-throughput calculation-based rational design of Fe-doped MoS2 nanosheets for electrocatalytic pH-universal overall water splitting","year":2023,"lang":"en","type":"article","venue":"Journal of Energy Chemistry","topic":"Electrocatalysts for Energy Conversion","field":"Energy","cited_by":35,"is_retracted":false,"has_abstract":false,"ca_institutions":"Institut National de la Recherche Scientifique","funders":"Fundamental Research Funds for the Central Universities; National University's Basic Research Foundation of China; Tsinghua University; Natural Science Foundation of Guangdong Province","keywords":"Density functional theory; Oxygen evolution; Electrolyte; Water splitting; Doping; Materials science; Chemistry; Throughput; Hydrogen; Electrode; Inorganic chemistry; Chemical engineering; Nanotechnology; Electrochemistry; Computational chemistry; Physical chemistry; Catalysis; Optoelectronics; Computer science; Organic 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":[0.0001849018,0.0004310947,0.0004278818,0.00020109,0.0002918335,0.000519413,0.0005320609,0.0003441108,0.00161734],"category_scores_gemma":[0.0003045642,0.0002277033,0.0002979658,0.0001976219,0.0001513186,0.0003766907,0.0002617153,0.0003456553,0.0002295444],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0007090725,"about_ca_system_score_gemma":0.0006630484,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.001753912,"about_ca_topic_score_gemma":0.005268146,"domain_scores_codex":[0.9999382,0.000007009769,0.000003074946,0.000007528629,0.00002848986,0.00001566857],"domain_scores_gemma":[0.9999573,0.0000155061,0.000004836055,0.000003602045,0.00001426328,0.000004429869],"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":[0.0004782027,0.0003890157,0.001608707,0.0005442356,0.0001228145,0.0004533223,0.00009391671,0.6887884,0.2391767,0.02860722,0.001998816,0.03773874],"study_design_scores_gemma":[0.00005771876,0.0001897246,0.0002705445,0.00000775953,0.00001739425,0.00002331958,0.00005173077,0.9486723,0.04723654,0.001570738,0.001888016,0.00001432928],"study_design_candidate":"simulation_or_modeling","study_design_consensus":"simulation_or_modeling","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9328801,0.0006039544,0.048367,0.0003324768,0.00007558706,0.0001431698,0.0004672413,0.0003035391,0.01682698],"genre_scores_gemma":[0.9840847,0.0001977436,0.01419389,0.00002775314,0.000004068671,0.00008078047,0.0001959682,0.00002961556,0.001185488],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.001753912,"threshold_uncertainty_score":0.005410552,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.01175770382259821,"score_gpt":0.2242077636006122,"score_spread":0.212450059778014,"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."}}