{"@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/1360574094041041024.json","@type":"Article","productIdentifier":[{"identifier":{"@type":"DOI","@value":"10.26434/chemrxiv.14101949.v1"}},{"identifier":{"@type":"URI","@value":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75568ee301c7d81c7b193/original/barium-oxide-encapsulating-cobalt-nanoparticles-supported-on-magnesium-oxide-active-non-noble-metal-catalyst-for-ammonia-synthesis-under-mild-reaction-condition.pdf"}},{"identifier":{"@type":"DOI","@value":"10.1021/acscatal.1c02887"}},{"identifier":{"@type":"URI","@value":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.1c02887"}},{"identifier":{"@type":"DOI","@value":"10.26434/chemrxiv.14101949"}}],"resourceType":"学術雑誌論文(journal article)","dc:title":[{"@value":"Barium Oxide Encapsulating Cobalt Nanoparticles Supported  on Magnesium Oxide: Active Non-noble Metal Catalyst for  Ammonia Synthesis under Mild Reaction Condition"}],"description":[{"notation":[{"@value":"<jats:p><p>To realize a sustainable, carbon-free society, catalysts for the synthesis of ammonia using renewable energy under mild reaction conditions (<400 °C, <10 MPa) are needed. Ru-based catalysts are currently the most promising candidates; however, Ru is expensive and of low abundance. Here, we discovered that encapsulation of Co nanoparticles with BaO enhanced the ammonia synthesis activity of the Co, and that a simple Ba-doped Co/MgO catalyst pre-reduced at an unusually high temperature of 700 °C (Co@BaO/MgO-700red) showed outstanding ammonia synthesis activity. <a>The ammonia synthesis rate (24.6 mmol g<sub>cat</sub></a><sup>−</sup><sup>1</sup> h<sup>−</sup><sup>1</sup>) and turnover frequency (0.255 s<sup>−</sup><sup>1</sup>) of the catalyst at 350 °C and 1.0 MPa were 22 and 64 times higher, respectively, than those of the non-doped parent catalyst. At the same temperature but higher pressure (3.0 MPa), the ammonia synthesis rate was increased to 48.4 mmol g<sub>cat</sub><sup>−</sup><sup>1</sup> h<sup>−</sup><sup>1</sup>, which is higher than that of active Ru-based catalysts. Scanning transmission electron microscopy and energy dispersive X-ray spectrometry investigations revealed that after reduction at 700 °C the Co nanoparticles had become encapsulated by a nano-fraction of BaO. The mechanism underlying the formation of this unique structure was considered to comprise reduction of oxidic Co to metallic Co, decomposition of BaCO<sub>3</sub> to BaO, and migration of BaO to the Co nanoparticle surface. Spectroscopic and density-functional theory investigations revealed that adsorption of N<sub>2</sub> on the Co atoms at the catalyst surface weakened the N<sub>2</sub> triple bond to the strength of a double bond due to electron donation from the Ba atom of BaO <i>via</i> adjacent Co atoms; this weakening accelerated cleavage of the triple bond, which is the rate-determining step for ammonia synthesis.</p></jats:p>"}]}],"creator":[{"@id":"https://cir.nii.ac.jp/crid/1380574094041041033","@type":"Researcher","foaf:name":[{"@value":"Katsutoshi Sato"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041029","@type":"Researcher","foaf:name":[{"@value":"Shin-ichiro Miyahara"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041028","@type":"Researcher","foaf:name":[{"@value":"Kotoko Tsujimaru"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041027","@type":"Researcher","foaf:name":[{"@value":"Yuichiro Wada"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041030","@type":"Researcher","foaf:name":[{"@value":"Takaaki Toriyama"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041026","@type":"Researcher","foaf:name":[{"@value":"Tomokazu Yamamoto"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041024","@type":"Researcher","foaf:name":[{"@value":"Syo Matsumura"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041034","@type":"Researcher","foaf:name":[{"@value":"Koji Inazu"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041035","@type":"Researcher","foaf:name":[{"@value":"Hirono Mohri"}]},{"@id":"https://cir.nii.ac.jp/crid/1420282801213045248","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"80596685"},{"@type":"NRID","@value":"1000080596685"},{"@type":"NRID","@value":"9000404821621"},{"@type":"NRID","@value":"9000006966732"},{"@type":"NRID","@value":"9000412200945"},{"@type":"NRID","@value":"9000346964580"},{"@type":"NRID","@value":"9000412165091"},{"@type":"NRID","@value":"9000404633808"},{"@type":"NRID","@value":"9000404334878"},{"@type":"NRID","@value":"9000399786778"},{"@type":"NRID","@value":"9000414939053"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/iwasa_takeshi"}],"foaf:name":[{"@value":"Takeshi Iwasa"}]},{"@id":"https://cir.nii.ac.jp/crid/1380574094041041032","@type":"Researcher","foaf:name":[{"@value":"Tetsuya Taketsugu"}]},{"@id":"https://cir.nii.ac.jp/crid/1420564276168377088","@type":"Researcher","personIdentifier":[{"@type":"KAKEN_RESEARCHERS","@value":"90381029"},{"@type":"NRID","@value":"1000090381029"},{"@type":"NRID","@value":"9000000036743"},{"@type":"NRID","@value":"9000001714511"},{"@type":"NRID","@value":"9000399226430"},{"@type":"NRID","@value":"9000412115343"},{"@type":"NRID","@value":"9000405707102"},{"@type":"NRID","@value":"9000257725352"},{"@type":"NRID","@value":"9000255700430"},{"@type":"NRID","@value":"9000257729856"},{"@type":"NRID","@value":"9000342902831"},{"@type":"NRID","@value":"9000405114469"},{"@type":"NRID","@value":"9000256024883"},{"@type":"NRID","@value":"9000360556390"},{"@type":"NRID","@value":"9000404101881"},{"@type":"NRID","@value":"9000399226128"},{"@type":"NRID","@value":"9000396144325"},{"@type":"NRID","@value":"9000326666083"},{"@type":"NRID","@value":"9000257732906"},{"@type":"NRID","@value":"9000362235566"},{"@type":"NRID","@value":"9000414831691"},{"@type":"NRID","@value":"9000257727528"},{"@type":"NRID","@value":"9000402764372"},{"@type":"NRID","@value":"9000399226390"},{"@type":"NRID","@value":"9000000827376"},{"@type":"RESEARCHMAP","@value":"https://researchmap.jp/read0119448"}],"foaf:name":[{"@value":"Katsutoshi Nagaoka"}],"jpcoar:affiliationName":[{"@value":"Nagoya University"}]}],"publication":{"publicationIdentifier":[{"@type":"PISSN","@value":"21555435"},{"@type":"EISSN","@value":"21555435"}],"prism:publicationName":[{"@value":"ACS Catalysis"}],"dc:publisher":[{"@value":"American Chemical Society (ACS)"}],"prism:publicationDate":"2021-02-24","prism:volume":"11","prism:number":"21","prism:startingPage":"13050","prism:endingPage":"13061"},"reviewed":"false","dc:rights":["https://creativecommons.org/licenses/by-nc-nd/4.0/"],"url":[{"@id":"https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/60c75568ee301c7d81c7b193/original/barium-oxide-encapsulating-cobalt-nanoparticles-supported-on-magnesium-oxide-active-non-noble-metal-catalyst-for-ammonia-synthesis-under-mild-reaction-condition.pdf"},{"@id":"https://pubs.acs.org/doi/pdf/10.1021/acscatal.1c02887"}],"createdAt":"2021-02-25","modifiedAt":"2026-01-21","foaf:topic":[{"@id":"https://cir.nii.ac.jp/all?q=active%20non","dc:title":"active non"},{"@id":"https://cir.nii.ac.jp/all?q=Biochemistry","dc:title":"Biochemistry"},{"@id":"https://cir.nii.ac.jp/all?q=mild%20reaction%20conditions","dc:title":"mild reaction conditions"},{"@id":"https://cir.nii.ac.jp/all?q=10%20mpa","dc:title":"10 mpa"},{"@id":"https://cir.nii.ac.jp/all?q=become%20encapsulated","dc:title":"become encapsulated"},{"@id":"https://cir.nii.ac.jp/all?q=triple%20bond","dc:title":"triple bond"},{"@id":"https://cir.nii.ac.jp/all?q=Environmental%20Sciences%20not%20elsewhere%20classified","dc:title":"Environmental Sciences not elsewhere classified"},{"@id":"https://cir.nii.ac.jp/all?q=promising%20candidates","dc:title":"promising candidates"},{"@id":"https://cir.nii.ac.jp/all?q=double%20bond%20due","dc:title":"double bond due"},{"@id":"https://cir.nii.ac.jp/all?q=ammonia%20synthesis%20activity","dc:title":"ammonia synthesis activity"},{"@id":"https://cir.nii.ac.jp/all?q=turnover%20frequency","dc:title":"turnover frequency"},{"@id":"https://cir.nii.ac.jp/all?q=350%20%C2%B0%20c","dc:title":"350 ° c"},{"@id":"https://cir.nii.ac.jp/all?q=nondoped%20parent%20catalyst","dc:title":"nondoped parent catalyst"},{"@id":"https://cir.nii.ac.jp/all?q=ammonia%20synthesis","dc:title":"ammonia 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weakened"},{"@id":"https://cir.nii.ac.jp/all?q=magnesium%20oxide","dc:title":"magnesium oxide"},{"@id":"https://cir.nii.ac.jp/all?q=4%20mmol%20g","dc:title":"4 mmol g"},{"@id":"https://cir.nii.ac.jp/all?q=unusually%20high%20temperature","dc:title":"unusually high temperature"},{"@id":"https://cir.nii.ac.jp/all?q=noble%20metal%20catalysts","dc:title":"noble metal catalysts"},{"@id":"https://cir.nii.ac.jp/all?q=higher%20pressure","dc:title":"higher pressure"},{"@id":"https://cir.nii.ac.jp/all?q=Genetics","dc:title":"Genetics"},{"@id":"https://cir.nii.ac.jp/all?q=2%20+%3C/%20sup","dc:title":"2 +</ sup"},{"@id":"https://cir.nii.ac.jp/all?q=6%20mmol%20g","dc:title":"6 mmol g"},{"@id":"https://cir.nii.ac.jp/all?q=unique%20structure","dc:title":"unique structure"},{"@id":"https://cir.nii.ac.jp/all?q=0%20mpa","dc:title":"0 mpa"},{"@id":"https://cir.nii.ac.jp/all?q=mgo%20catalyst%20prereduced","dc:title":"mgo catalyst prereduced"},{"@id":"https://cir.nii.ac.jp/all?q=weakening%20accelerated","dc:title":"weakening accelerated"},{"@id":"https://cir.nii.ac.jp/all?q=Cell%20Biology","dc:title":"Cell Biology"},{"@id":"https://cir.nii.ac.jp/all?q=540","dc:title":"540"},{"@id":"https://cir.nii.ac.jp/all?q=use%20hydrogen%20produced","dc:title":"use hydrogen produced"},{"@id":"https://cir.nii.ac.jp/all?q=3%20%3C/%20sub","dc:title":"3 </ sub"},{"@id":"https://cir.nii.ac.jp/all?q=mechanism%20underlying","dc:title":"mechanism underlying"},{"@id":"https://cir.nii.ac.jp/all?q=free%20society","dc:title":"free society"},{"@id":"https://cir.nii.ac.jp/all?q=electron%20donation","dc:title":"electron donation"},{"@id":"https://cir.nii.ac.jp/all?q=based%20catalysts","dc:title":"based catalysts"},{"@id":"https://cir.nii.ac.jp/all?q=150%20%C2%B0%20c","dc:title":"150 ° c"},{"@id":"https://cir.nii.ac.jp/all?q=determining%20step","dc:title":"determining 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approximation"}]}],"relatedProduct":[{"@id":"https://cir.nii.ac.jp/crid/1360002216902152064","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Efficient ammonia synthesis over a Ru/La<sub>0.5</sub>Ce<sub>0.5</sub>O<sub>1.75</sub>catalyst pre-reduced at high temperature"}]},{"@id":"https://cir.nii.ac.jp/crid/1360011145662271488","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Infrared spectra of adsorbed dinitrogen on ruthenium metal supported on alumina and magnesium oxide"}]},{"@id":"https://cir.nii.ac.jp/crid/1360017282426208640","@type":"Article","resourceType":"学術雑誌論文(journal article)","relationType":["isReferencedBy"],"jpcoar:relatedTitle":[{"@value":"Excited States of Metal-Adsorbed Dimethyl Disulfide: A TDDFT Study with Cluster Model"}]},{"@id":"https://cir.nii.ac.jp/crid/1360021389824000128","@type":"Article","resourceType":"学術雑誌論文(journal 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alloys supported on carbon"}]},{"@id":"https://cir.nii.ac.jp/crid/1360574095815600384","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Exploring the limits: A low-pressure, low-temperature Haber–Bosch process"}]},{"@id":"https://cir.nii.ac.jp/crid/1360576121690275584","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"N-Induced Electron Transfer Effect on Low-Temperature Activation of Nitrogen for Ammonia Synthesis over Co-Based Catalysts"}]},{"@id":"https://cir.nii.ac.jp/crid/1360576122409985408","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Behaviour of dinitrogen species adsorbed on a Co/Al2O3 catalyst with or without coadsorbed hydrogen studied by infrared spectroscopy"}]},{"@id":"https://cir.nii.ac.jp/crid/1360846644039979008","@type":"Article","relationType":["references"],"jpcoar:relatedTitle":[{"@value":"Cobalt Molybdenum Bimetallic Nitride Catalysts for Ammonia 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