{"id":"W4382653009","doi":"10.1139/cjp-2023-0072","title":"Tailoring hydrogen adsorption and desorption properties of Li-doped SV (single vacancy) monolayer <i>h</i>-BN systems using ab initio calculations","year":2023,"lang":"en","type":"article","venue":"Canadian Journal of Physics","topic":"Hydrogen Storage and Materials","field":"Materials Science","cited_by":5,"is_retracted":false,"has_abstract":true,"ca_institutions":"","funders":"","keywords":"Hydrogen storage; Monolayer; Ab initio; Desorption; Density functional theory; Hydrogen; Adsorption; Doping; Vacancy defect; Physics; Atomic physics; Physical chemistry; Analytical Chemistry (journal); Materials science; Nanotechnology; Chemistry; Condensed matter physics; 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":"codex-gemma-dda1882f352a","candidate_categories":[],"consensus_categories":[],"category_scores_codex":[0.0003902372,0.0001197803,0.0002763688,0.0001836938,0.0001596833,0.0001212172,0.0001172365,0.0000629197,0.00001777507],"category_scores_gemma":[0.00004083258,0.0001120352,0.00005632022,0.0002661712,0.00005740242,0.0005441874,0.00001891582,0.00007131797,0.00001768315],"about_ca_system_candidate":false,"about_ca_system_consensus":false,"about_ca_system_score_codex":0.0001580753,"about_ca_system_score_gemma":0.0004502096,"about_ca_topic_candidate":false,"about_ca_topic_consensus":false,"about_ca_topic_score_codex":0.004731168,"about_ca_topic_score_gemma":0.0006790049,"domain_scores_codex":[0.9988859,0.00009510708,0.0004537526,0.0001226474,0.0001813093,0.000261327],"domain_scores_gemma":[0.9990528,0.00001522104,0.0003561763,0.000126434,0.0002076471,0.0002416808],"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":[0.000008774099,0.000008354821,0.0002804551,0.00008506286,0.00001805586,0.00002004215,0.0007474319,0.01175619,0.9866345,0.0002657592,0.00003140269,0.0001439878],"study_design_scores_gemma":[0.0002542139,0.00006692183,0.0001128145,0.000394255,0.00007310321,0.00007101605,0.0003133603,0.003072293,0.9948219,0.0003519792,0.0003079723,0.0001601537],"study_design_candidate":"bench_or_experimental","study_design_consensus":"bench_or_experimental","genre_codex":"empirical","genre_gemma":"empirical","genre_scores_codex":[0.9979568,0.000479286,0.0007018438,0.00002461605,0.0006226298,0.000140409,0.00003492405,0.00001555137,0.00002395547],"genre_scores_gemma":[0.9993755,0.00002362213,0.0001209682,0.00001488403,0.0004112552,0.000004237454,0.000003801967,0.00002360272,0.00002217197],"genre_candidate":"empirical","genre_consensus":"empirical","teacher_disagreement_score":0.008683894,"threshold_uncertainty_score":0.7152142,"prediction_status":"machine_predicted_unvalidated"},"machine_scores":{"provisional":true,"baseline":true,"maturity_gate_passed":false,"score_opus":0.08295038959047296,"score_gpt":0.2461937745005338,"score_spread":0.1632433849100609,"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."}}