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dc.contributor.authorRivera Rocabado, David S.-
dc.contributor.authorNoguchi, Tomohiro G.-
dc.contributor.authorHayashi, Shio-
dc.contributor.authorMaeda, Nobutaka-
dc.contributor.authorYamauchi, Miho-
dc.contributor.authorIshimoto, Takayoshi-
dc.date.accessioned2022-01-14T13:31:52Z-
dc.date.available2022-01-14T13:31:52Z-
dc.date.issued2021-12-28-
dc.identifier.issn1936-0851de_CH
dc.identifier.issn1936-086Xde_CH
dc.identifier.urihttps://digitalcollection.zhaw.ch/handle/11475/23922-
dc.description.abstractThe adsorption states of N2 and H2 on MgO-supported Ru nanoparticles under conditions close to those of ammonia synthesis (AS; 1 atm, 250 °C) were uncovered by modulation-excitation infrared spectroscopy and density functional theory calculations using a nanoscale Ru particle model. The two most intense N2 adsorption peaks corresponded to the vertical chemisorption of N2 on the nanoparticle's top and bridge sites, while the remaining peaks were assigned to horizontally adsorbed N2 in view of the site heterogeneity of Ru nanoparticles. Long-term observations showed that vertically adsorbed N2 molecules gradually migrated from the top sites to the bridge sites. Compared to those adsorbed vertically, N2 molecules adsorbed horizontally exhibited a lower dipole moment, an increased N─N bond distance, and a decreased N─N bond order (i.e., were activated), which was ascribed to enhanced Ru-to-N charge transfer. H2 molecules were preferentially adsorbed horizontally on top sites and then rapidly dissociated to afford strongly surface-bound H atoms and thus block the active sites of Ru nanoparticles. Our results clarify the controversial adsorption/desorption behavior of N2 and H2 on AS catalysts and facilitate their further development.de_CH
dc.language.isoende_CH
dc.publisherAmerican Chemical Societyde_CH
dc.relation.ispartofACS Nanode_CH
dc.rightsLicence according to publishing contractde_CH
dc.subjectN2/H2 activationde_CH
dc.subjectN2/H2 adsorption statede_CH
dc.subjectRu nanoparticle modelde_CH
dc.subjectAmbient-condition infrared spectroscopyde_CH
dc.subjectAmmonia synthesisde_CH
dc.subjectDensity functional theoryde_CH
dc.subjectModulation−excitation infrared spectroscopyde_CH
dc.subject.ddc660: Technische Chemiede_CH
dc.titleAdsorption states of N2/H2 activated on Ru nanoparticles uncovered by modulation-excitation infrared spectroscopy and density functional theory calculationsde_CH
dc.typeBeitrag in wissenschaftlicher Zeitschriftde_CH
dcterms.typeTextde_CH
zhaw.departementSchool of Engineeringde_CH
zhaw.organisationalunitInstitute of Materials and Process Engineering (IMPE)de_CH
dc.identifier.doi10.1021/acsnano.1c07825de_CH
dc.identifier.pmid34860010de_CH
zhaw.funding.euNode_CH
zhaw.issue12de_CH
zhaw.originated.zhawYesde_CH
zhaw.pages.end20086de_CH
zhaw.pages.start20079de_CH
zhaw.publication.statuspublishedVersionde_CH
zhaw.volume15de_CH
zhaw.publication.reviewPeer review (Publikation)de_CH
zhaw.webfeedVerfahrenstechnikde_CH
zhaw.author.additionalNode_CH
zhaw.display.portraitYesde_CH
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Rivera Rocabado, D. S., Noguchi, T. G., Hayashi, S., Maeda, N., Yamauchi, M., & Ishimoto, T. (2021). Adsorption states of N2/H2 activated on Ru nanoparticles uncovered by modulation-excitation infrared spectroscopy and density functional theory calculations. ACS Nano, 15(12), 20079–20086. https://doi.org/10.1021/acsnano.1c07825
Rivera Rocabado, D.S. et al. (2021) ‘Adsorption states of N2/H2 activated on Ru nanoparticles uncovered by modulation-excitation infrared spectroscopy and density functional theory calculations’, ACS Nano, 15(12), pp. 20079–20086. Available at: https://doi.org/10.1021/acsnano.1c07825.
D. S. Rivera Rocabado, T. G. Noguchi, S. Hayashi, N. Maeda, M. Yamauchi, and T. Ishimoto, “Adsorption states of N2/H2 activated on Ru nanoparticles uncovered by modulation-excitation infrared spectroscopy and density functional theory calculations,” ACS Nano, vol. 15, no. 12, pp. 20079–20086, Dec. 2021, doi: 10.1021/acsnano.1c07825.
RIVERA ROCABADO, David S., Tomohiro G. NOGUCHI, Shio HAYASHI, Nobutaka MAEDA, Miho YAMAUCHI und Takayoshi ISHIMOTO, 2021. Adsorption states of N2/H2 activated on Ru nanoparticles uncovered by modulation-excitation infrared spectroscopy and density functional theory calculations. ACS Nano. 28 Dezember 2021. Bd. 15, Nr. 12, S. 20079–20086. DOI 10.1021/acsnano.1c07825
Rivera Rocabado, David S., Tomohiro G. Noguchi, Shio Hayashi, Nobutaka Maeda, Miho Yamauchi, and Takayoshi Ishimoto. 2021. “Adsorption States of N2/H2 Activated on Ru Nanoparticles Uncovered by Modulation-Excitation Infrared Spectroscopy and Density Functional Theory Calculations.” ACS Nano 15 (12): 20079–86. https://doi.org/10.1021/acsnano.1c07825.
Rivera Rocabado, David S., et al. “Adsorption States of N2/H2 Activated on Ru Nanoparticles Uncovered by Modulation-Excitation Infrared Spectroscopy and Density Functional Theory Calculations.” ACS Nano, vol. 15, no. 12, Dec. 2021, pp. 20079–86, https://doi.org/10.1021/acsnano.1c07825.


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