{"doi":"10.3390/catal7010011","title":"The Distribution and Strength of Brönsted Acid Sites on the Multi-Aluminum Model of FER Zeolite: A Theoretical Study","abstract":"<jats:p>One of the fundamental issues in catalysis is to identify the catalytic active site. Due to its prominent pore topology and acidity, ferrierite (FER) zeolite has attracted extensive interest in various catalytic reactions such as isomerization of butenes. However knowledge on the active Brönsted acid site is still absent. In the present study, we perform extensive density functional theory calculations to explore the distribution and strength of the Brönsted acid sites and their potential catalytic activity for the double-bond isomerization of 1-butene to 2-butene. We employ a two-layered ONIOM scheme (our Own N-layered Integrated molecular Orbital + molecular Mechanics) to describe the structure and energetic properties of FER zeolite. We find that the hydrogen bond could improve the stability of Brönsted acid sites effectively, and, as a result, Al4-O6-Si2 and Al4-O-(SiO)2-Al4 are the most stable sites for 1-Al substitution and 2-Al substitution, respectively. We further find that the Brönsted acid strength tends to decrease with the increase of Al contents and increase when the distance between the Al atoms is increased in 2-Al substitution. Finally it is demonstrated that the strength of acid sites determines the catalytic activity for the double bond isomerization of 1-butene to 2-butene.</jats:p>","journal":"Catalysts","year":2017,"id":23240,"datarank":0.7270890554657143,"base_score":2.5649493574615367,"endowment":2.5649493574615367,"self_citation_contribution":0.38474240361923057,"citation_network_contribution":0.34234665184648383,"self_endowment_contribution":0.38474240361923057,"citer_contribution":0.34234665184648383,"corpus_percentile":null,"corpus_rank":null,"citation_count":12,"citer_count":10,"citers_with_citation_signal":8,"citers_with_endowment":8,"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":60424,"name":"Jie Zhang","orcid":"0000-0003-1587-503X","position":1,"is_corresponding":false},{"id":51524,"name":"Rui Liu","orcid":"0000-0002-4547-8695","position":2,"is_corresponding":false},{"id":141339,"name":"Xiuliang Sun","orcid":null,"position":3,"is_corresponding":false},{"id":141341,"name":"Biaohua Chen","orcid":null,"position":4,"is_corresponding":false},{"id":143368,"name":"Miao He","orcid":"0000-0002-9918-3729","position":0,"is_corresponding":false}],"reference_count":0,"raw_metadata":{"has_enrichment":true,"base_score":2.3978952727983707,"endowment":2.3978952727983707,"datacite_reuse_total":0,"file_count":0,"downloads":0,"views":0,"has_version_chain":false,"is_dataset":false,"is_oa":false,"pmid":"21071399","pmcid":null,"openalex_id":"https://openalex.org/W2561830187","authors":[],"funders":[{"funder_name":"National Natural Science Foundation of China","grant_id":"20126008","title":null}],"total_grants":1,"fwci":0.4842,"citation_percentile":0.62045647,"influential_citations":0,"citation_trend":[{"year":2018,"count":2},{"year":2020,"count":3},{"year":2021,"count":1},{"year":2024,"count":2},{"year":2026,"count":2}],"oa_status":"gold","license":"cc-by","oa_locations":[{"url":"https://www.mdpi.com/2073-4344/7/1/11/pdf?version=1483245202","host_type":"journal"},{"url":"https://www.mdpi.com/2073-4344/7/1/11/pdf?version=1483245202","host_type":"GOLD"},{"url":"https://www.mdpi.com/2073-4344/7/1/11/pdf?version=1483245202","host_type":"publisher"},{"url":"https://www.mdpi.com/2073-4344/7/1/11/pdf","host_type":"publisher"},{"url":"https://doi.org/10.3390/catal7010011","host_type":"journal"},{"url":"https://doaj.org/article/392229dbad4e498c948bb794cde781bc","host_type":"repository"},{"url":"https://dx.doi.org/10.3390/catal7010011","host_type":"repository"}],"fields_of_study":["Zeolite Catalysis and Synthesis","Catalytic Processes in Materials Science","Ammonia Synthesis and Nitrogen Reduction","Chemistry","Materials Science"],"mesh_terms":[],"keywords":["ONIOM","Isomerization","Acid strength","Zeolite","Catalysis","Ferrierite","Brønsted–Lowry acid–base theory","Double bond","Butene","Computational chemistry","Hydrogen bond","Chemistry","Density functional theory","Molecule","Organic chemistry"],"sdg_mappings":[{"sdg_number":0,"sdg_label":"Clean water and sanitation"}],"linked_datasets":[],"clinical_trials":[],"software_tools":[],"database_accessions":[],"source":"live","citation_network_status":"fetched"},"created_at":"2026-06-07T18:47:12.651170Z","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":[]}