{"@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/1360004233233911552.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.1021/jp101692j"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/jp101692j"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Theoretical and Experimental Studies on Reaction Mechanism for Aerobic Alcohol Oxidation by Supported Ruthenium Hydroxide Catalysts"}],"description":[{"notation":[{"@value":"The experimentally proposed reaction mechanism for the aerobic alcohol oxidation by supported ruthenium hydroxide catalysts (Ru(OH)x/support, support = TiO2 or Al2O3) is theoretically investigated by means of ab initio quantum chemistry calculations with model catalysts “Ru(OH)3(OH2)3” and “RuCl3(OH2)3” for Ru(OH)x/support and RuClx/support, respectively. The experimentally proposed alcoholate formation and β-hydride elimination steps can be verified. In the case of 2-butanol (as a model substrate), the calculated activation energy for the alcoholate formation step with Ru(OH)3(OH2)3 (27.7 kJ mol−1) is much smaller than that with RuCl3(OH2)3 (123.2 kJ mol−1), showing that the alcoholate formation with Ru(OH)x/support much more easily proceeds than that with RuClx/support. The Ru(OH)x/support catalysts possess both Lewis acid (Ru center) and Bronsted base (OH− species) sites on the same metal site. Therefore, the alcoholate formation step can be promoted by the “concerted activation” of an alcohol by the L..."}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380004233233911555","@type":"Researcher","foaf:name":[{"@value":"Fumiya Nikaidou"}],"jpcoar:affiliationName":[{"@value":"Department of Chemical System Engineering and Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233233911424","@type":"Researcher","foaf:name":[{"@value":"Hiroshi Ushiyama"}],"jpcoar:affiliationName":[{"@value":"Department of Chemical System Engineering and Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233233911553","@type":"Researcher","foaf:name":[{"@value":"Kazuya Yamaguchi"}],"jpcoar:affiliationName":[{"@value":"Department of Chemical System Engineering and Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233233911554","@type":"Researcher","foaf:name":[{"@value":"Koichi Yamashita"}],"jpcoar:affiliationName":[{"@value":"Department of Chemical System Engineering and Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan"}]},{"@id":"https://cir.nii.ac.jp/crid/1380004233233911552","@type":"Researcher","foaf:name":[{"@value":"Noritaka Mizuno"}],"jpcoar:affiliationName":[{"@value":"Department of Chemical System Engineering and Department of Applied Chemistry, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"19327447"},{"@type":"EISSN","@value":"19327455"}],"prism:publicationName":[{"@value":"The Journal of Physical Chemistry 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