{"id":"W4395031232","doi":"10.1016/j.surfin.2024.104404","title":"DFT investigation of Pt-doped CTF-1 covalent triazine frameworks for adsorption and sensing of SF6 decomposition products","year":2024,"lang":"en","type":"article","venue":"Surfaces and Interfaces","topic":"Covalent Organic Framework Applications","field":"Materials Science","cited_by":29,"is_retracted":false,"has_abstract":false,"ca_institutions":"Concordia University","funders":"Natural Sciences and Engineering Research Council of Canada; Concordia University","keywords":"Materials science; Adsorption; Density functional theory; Triazine; Doping; Band gap; Density of states; Atom (system on chip); Dispersion (optics); Covalent bond; Decomposition; Analytical Chemistry (journal); Chemical physics; Atomic physics; Physical chemistry; Computational chemistry; Optoelectronics; Chemistry; Condensed matter physics; Physics; Optics; 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":[0.00009179392,0.0003184874,0.0002850811,0.0001835181,0.0002853095,0.000206063,0.0006715801,0.0004545525,0.003025845],"category_scores_gemma":[0.0001808004,0.0001174369,0.0001955669,0.0001515784,0.0002024958,0.000205241,0.0001939232,0.0002762877,0.0001610785],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.000389808,"about_ca_system_score_gemma":0.0001723565,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004673417,"about_ca_topic_score_gemma":0.00784297,"domain_scores_codex":[0.9999142,0.00000516255,0.000001690013,0.00001008186,0.00003741208,0.00003142591],"domain_scores_gemma":[0.9999684,0.00001307726,0.000004454111,0.000003056105,0.000007125724,0.00000385258],"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":[0.0008452957,0.0001679988,0.002920091,0.0008401477,0.00009752173,0.0007274437,0.0001787773,0.03973892,0.9178995,0.0134834,0.001967263,0.02113368],"study_design_scores_gemma":[0.00006697151,0.0007236428,0.01053681,0.00004867557,0.00007603115,0.0003238952,0.0003671204,0.3807766,0.602317,0.001283937,0.003438211,0.00004104007],"study_design_candidate":"simulation_or_modeling","study_design_consensus":null,"genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9922287,0.0006628815,0.002515154,0.0001310301,0.00002782172,0.00001190878,0.0001654846,0.00005755275,0.004199483],"genre_scores_gemma":[0.9987015,0.0001821864,0.000530539,0.00001645937,0.000003097261,0.000007417171,0.00009408488,0.000003523305,0.0004612499],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.004673417,"threshold_uncertainty_score":0.01012254,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.02035777800216174,"score_gpt":0.291936839352481,"score_spread":0.2715790613503193,"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."}}