{"doi":"10.32390/ksmer.2022.59.1.021","title":"Elucidation of the Effect of Functional Group Substitution of BN-cyclohexane for Renewable Energy Hydrogen Storage: Density Functional Theory Approach","abstract":null,"journal":"Journal of the Korean Society of Mineral and Energy Resources Engineers","year":2022,"id":668855,"datarank":0.16479184330021646,"base_score":1.0986122886681096,"endowment":1.0986122886681096,"self_citation_contribution":0.16479184330021646,"citation_network_contribution":0.0,"self_endowment_contribution":0.16479184330021646,"citer_contribution":0.0,"corpus_percentile":null,"corpus_rank":null,"citation_count":2,"citer_count":0,"citers_with_citation_signal":0,"citers_with_endowment":0,"datacite_reuse_total":0,"is_dataset":false,"is_dataset_confidence":null,"is_data_producer":false,"deposit_databanks":null,"is_oa":false,"file_count":0,"downloads":0,"has_version_chain":false,"published_date":null,"fair_score":null,"fair_percentile":null,"algorithm_id":"datarank_citation_only_1hop_v6","ranking_scope":"data_only","authors":[{"id":1746742,"name":"Dong-Hee Lim","orcid":"0000-0002-7924-6497","position":1,"is_corresponding":false},{"id":1746741,"name":"Govindaraja Senthamaraikannan Thillai","orcid":"0000-0002-7671-6676","position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"resolved":true,"title":"Elucidation of the Effect of Functional Group Substitution of BN-cyclohexane for Renewable Energy Hydrogen Storage: Density Functional Theory Approach","abstract":"Liquid organic hydrogen carrier (LOHC) has been attracting attention as a hydrogen storage technology. Among the LOHC materials, we explore fluorine (F) and amine (NH 2 ) functional group substituted 1,2-BN cyclohexane-based hydrogen storage materials with improved reversibility of dehydrogenation-hydrogenation reaction. Density functional theory (DFT) calculations were conducted by using Gaussian 16 software to calculate dehydrogenation reaction enthalpy () and reaction free energy (). F-BN-cyclohexane and NH 2 -BN-cyclohexane show of -4.10 and -5.38 kJ/mol, respectively, whereas 1,2-BN cyclohexane shows of -5.71 kJ/mol. Because the reversibility of dehydrogenation-hydrogenation reactions is excellent as the value is close to zero, the functional group substitution enhanced the reversibility of the dehydrogenation-hydrogenation reaction. This DFT study not only presents a systematic methodology to evaluate the dehydrogenation-hydrogenation reaction reversibility that can be improved by substituting F and NH 2 functional groups in existing BN-cyclohexane, but also provides the fundamental mechanisms of dehydrogenation of F-and NH 2 -BN-cyclohexane.","is_dataset_classified":null,"base_score":1.0986122886681096,"endowment":1.0986122886681096,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"19162232","pmcid":null,"openalex_id":"https://openalex.org/W4214815816","authors":[],"funders":[],"total_grants":0,"fwci":0.1369,"citation_percentile":0.2941226,"influential_citations":0,"citation_trend":[{"year":2022,"count":1},{"year":2024,"count":1}],"oa_status":"gold","license":"cc-by-nc","oa_locations":[{"url":"https://www.jksmer.or.kr/articles/pdf/w2rX/ksmer-2022-059-01-3.pdf","host_type":"journal"},{"url":"https://www.jksmer.or.kr/articles/pdf/w2rX/ksmer-2022-059-01-3.pdf","host_type":"publisher"},{"url":"http://www.jksmer.or.kr/articles/pdf/doi/10.32390/ksmer.2022.59.1.021.pdf","host_type":"publisher"},{"url":"https://doi.org/10.32390/ksmer.2022.59.1.021","host_type":"journal"}],"fields_of_study":["Hydrogen Storage and Materials","Hybrid Renewable Energy Systems","Ammonia Synthesis and Nitrogen Reduction"],"mesh_terms":[],"keywords":["Cyclohexane","Density functional theory","Chemistry","Materials science","Computational chemistry","Organic chemistry"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Affordable and clean energy"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-08-14T12:59:18.515310Z","pmid":null,"pmcid":null,"fwci":null,"citation_percentile":null,"influential_citations":0,"oa_status":null,"license":null,"views":0,"total_file_size_bytes":0,"version_count":0,"fair_f":null,"fair_a":null,"fair_i":null,"fair_r":null,"fair_zscore":null,"fair_rationale":null,"fair_model":null,"fair_agent_version":null,"fair_fulltext_source":null,"fair_has_llm":null,"fair_computed_at":null,"clinical_trials":[],"software_tools":[],"db_accessions":[],"linked_datasets":[],"topics":[]}