{"@context":{"@vocab":"https://cir.nii.ac.jp/schema/1.0/","rdfs":"http://www.w3.org/2000/01/rdf-schema#","dc":"http://purl.org/dc/elements/1.1/","dcterms":"http://purl.org/dc/terms/","foaf":"http://xmlns.com/foaf/0.1/","prism":"http://prismstandard.org/namespaces/basic/2.0/","cinii":"http://ci.nii.ac.jp/ns/1.0/","datacite":"https://schema.datacite.org/meta/kernel-4/","ndl":"http://ndl.go.jp/dcndl/terms/","jpcoar":"https://github.com/JPCOAR/schema/blob/master/2.0/"},"@id":"https://cir.nii.ac.jp/crid/1361418520899346048.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1016/j.cattod.2013.08.005"}},{"identifier":{"@type":"URI","@value":"https://api.elsevier.com/content/article/PII:S0920586113003714?httpAccept=text/xml"}},{"identifier":{"@type":"URI","@value":"https://api.elsevier.com/content/article/PII:S0920586113003714?httpAccept=text/plain"}}],"dc:title":[{"@value":"Acid–base concerted mechanism in the dehydration of 1,4-butanediol over bixbyite rare earth oxide catalysts"}],"description":[{"notation":[{"@value":"Abstract   Catalytic activity of rare earth oxides (REOs) in the vapor-phase dehydration of 1,4-butanediol to produce 3-buten-1-ol varies with lattice parameters of REOs. In order to clarify the adsorption structure and the reaction mechanism, adsorption energy of 1,4-butanediol on bixbyite REO, such as Sc 2 O 3 , Y 2 O 3 , Dy 2 O 3 , Ho 2 O 3 , and Er 2 O 3 , {2 2 2} surface was calculated with density functional theory (DFT), and paired interacting orbitals (PIO) calculation of the adsorption state between 1,4-butanediol and Er 2 O 3  was executed. The DFT study elucidates that the catalytic activity is correlated with adsorption energy. The PIO study clarifies the interactions between the reactive atoms of 1,4-butanediol and Er 2 O 3  surface: tridentate interactions between a position-2 hydrogen atom of diol and an oxygen anion on Er 2 O 3  and between each OH group of diol and erbium cations on Er 2 O 3 , and an intramolecular repulsive interaction between the position-1 carbon atom and the oxygen atom of OH group are observed. These results suggest that the position-2 hydrogen atom is firstly abstracted by a basic oxygen anion and that the position-1 hydroxyl group is subsequently abstracted by an acidic erbium cation. Another OH group on position 4 plays an important role of anchoring the diol to the Er 2 O 3  surface. Therefore, it is proved that the dehydration of 1,4-butanediol over REOs proceeds via acid–base concerted mechanism."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1381418520899346048","@type":"Researcher","foaf:name":[{"@value":"Fumiya Sato"}]},{"@id":"https://cir.nii.ac.jp/crid/1381418520899346049","@type":"Researcher","foaf:name":[{"@value":"Satoshi Sato"}]},{"@id":"https://cir.nii.ac.jp/crid/1381418520899346050","@type":"Researcher","foaf:name":[{"@value":"Yasuhiro Yamada"}]},{"@id":"https://cir.nii.ac.jp/crid/1381418520899346176","@type":"Researcher","foaf:name":[{"@value":"Masashi Nakamura"}]},{"@id":"https://cir.nii.ac.jp/crid/1381418520899346177","@type":"Researcher","foaf:name":[{"@value":"Akinobu Shiga"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"09205861"}],"prism:publicationName":[{"@value":"Catalysis Today"}],"dc:publisher":[{"@value":"Elsevier BV"}],"prism:publicationDate":"2014-05","prism:volume":"226","prism:startingPage":"124","prism:endingPage":"133"},"reviewed":"false","dc:rights":["https://www.elsevier.com/tdm/userlicense/1.0/"],"url":[{"@id":"https://api.elsevier.com/content/article/PII:S0920586113003714?httpAccept=text/xml"},{"@id":"https://api.elsevier.com/content/article/PII:S0920586113003714?httpAccept=text/plain"}],"createdAt":"2013-09-04","modifiedAt":"2018-10-13","relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360572092623893376","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Dehydration of Biomass-Derived Butanediols over Rare Earth Zirconate Catalysts"}]},{"@id":"https://cir.nii.ac.jp/crid/1360576118821474816","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Vapor-phase dehydration of 1,4-butanediol to 1,3-butadiene over Y2Zr2O7 catalyst"}]},{"@id":"https://cir.nii.ac.jp/crid/1360853567601263744","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Production of 1,3-butadiene from biomass-derived C4 alcohols"}]},{"@id":"https://cir.nii.ac.jp/crid/1361412891513096192","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Vapor-phase catalytic dehydration of butanediols to unsaturated alcohols over yttria-stabilized zirconia catalysts"}]},{"@id":"https://cir.nii.ac.jp/crid/2050307417116925696","@type":"Article","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Future prospect of the production of 1,3-butadiene from butanediols"}]},{"@id":"https://cir.nii.ac.jp/crid/2050588892108642176","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Efficient production of 1,3-butadiene from 1,4-butanediol over Yb2O3 catalyst prepared through hydrothermal aging"}]}],"dataSourceIdentifier":[{"@type":"CROSSREF","@value":"10.1016/j.cattod.2013.08.005"},{"@type":"OPENAIRE","@value":"doi_dedup___::0684bc52e57622584a93bc0e487a121b"},{"@type":"CROSSREF","@value":"10.3390/catal10121392_references_DOI_Mxa4LnXgfngdurAEQ4Zm0mhr6tW"},{"@type":"CROSSREF","@value":"10.1016/j.mcat.2021.111853_references_DOI_Mxa4LnXgfngdurAEQ4Zm0mhr6tW"},{"@type":"CROSSREF","@value":"10.1246/bcsj.20210457_references_DOI_Mxa4LnXgfngdurAEQ4Zm0mhr6tW"},{"@type":"CROSSREF","@value":"10.1016/j.fuproc.2019.106193_references_DOI_Mxa4LnXgfngdurAEQ4Zm0mhr6tW"},{"@type":"CROSSREF","@value":"10.1246/cl.160595_references_DOI_Mxa4LnXgfngdurAEQ4Zm0mhr6tW"},{"@type":"CROSSREF","@value":"10.1016/j.apcata.2019.02.013_references_DOI_Mxa4LnXgfngdurAEQ4Zm0mhr6tW"}]}