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Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts

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Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts

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dc.contributor.author Amsler, Jonas es_ES
dc.contributor.author Sarma, Bidyut B. es_ES
dc.contributor.author Agostini, G. es_ES
dc.contributor.author Prieto González, Gonzalo es_ES
dc.contributor.author Plessow, P. es_ES
dc.contributor.author Studt, F. es_ES
dc.date.accessioned 2021-04-01T03:31:45Z
dc.date.available 2021-04-01T03:31:45Z
dc.date.issued 2020-03-18 es_ES
dc.identifier.issn 0002-7863 es_ES
dc.identifier.uri http://hdl.handle.net/10251/164822
dc.description.abstract [EN] The potential of oxide-supported rhodium single atom catalysts (SACs) for heterogeneous hydroformylation was investigated both theoretically and experimentally. Using high-level domain-based local-pair natural orbital coupled cluster singles doubles with perturbative triples contribution (DLPNO-CCSD(T)) calculations, both stability and catalytic activity were investigated for Rh single atoms on different oxide surfaces. Atomically dispersed, supported Rh catalysts were synthesized on MgO and CeO2. While the CeO2-supported rhodium catalyst is found to be highly active, this is not the case for MgO, most likely due to increased confinement, as determined by extended X-ray absorption fine structure spectroscopy (EXAFS), that diminishes the reactivity of Rh complexes on MgO. This agrees well with our computational investigation, where we find that rhodium carbonyl hydride complexes on flat oxide surfaces such as CeO2(111) have catalytic activities comparable to those of molecular complexes. For a step edge on a MgO(301) surface, however, calculations show a significantly reduced catalytic activity. At the same time, calculations predict that stronger adsorption at the higher coordinated adsorption site leads to a more stable catalyst. Keeping the balance between stability and activity appears to be the main challenge for oxide supported Rh hydroformylation catalysts. In addition to the chemical bonding between rhodium complex and support, the confinement experienced by the active site plays an important role for the catalytic activity. es_ES
dc.description.sponsorship X-ray absorption experiments were performed at the ALBA Synchrotron Light Source (Spain), experiment 2019023278. Beamline scientists L. Simonelli and C. Marini are gratefully acknowledged for their contribution to beam setup. E. Andrés, E. Martínez-Monje, I. López, and M. García-Farpón (ITQ) are acknowledged for their assistance with XAS data acquisition. J. Ternedien (MPI-KOFO) is acknowledged for the performance of XRD experiments. N. Pfänder (MPI-CEC) is acknowledged for his contribution to STEM characterization. The authors acknowledge support by the state of Baden-Württemberg through bwHPC (bwUnicluster and JUSTUS, RV bw17D01). The authors gratefully acknowledge support by the GRK 2450. Financial support from the Helmholtz Association is also gratefully acknowledged. The experimental work received funding from the Max Planck Society and the Spanish Ministry of Science, Innovation and Universities (projects SEV-2016-0683 and RTI2018-096399-A-I00). B.B.S. acknowledges the Alexander von Humboldt Foundation for a postdoctoral scholarship. es_ES
dc.language Inglés es_ES
dc.publisher American Chemical Society es_ES
dc.relation.ispartof Journal of the American Chemical Society es_ES
dc.rights Reserva de todos los derechos es_ES
dc.subject Density-Functional theory es_ES
dc.subject Rhodium complexes es_ES
dc.subject Co adsorption es_ES
dc.subject Basis-Sets es_ES
dc.subject Surfaces es_ES
dc.subject Oxidation es_ES
dc.subject Clusters es_ES
dc.subject Oxide es_ES
dc.subject Triphenylphosphine es_ES
dc.subject Regioselectivity es_ES
dc.title Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts es_ES
dc.type Artículo es_ES
dc.identifier.doi 10.1021/jacs.9b12171 es_ES
dc.relation.projectID info:eu-repo/grantAgreement/MINECO//SEV-2016-0683/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/AEI/Plan Estatal de Investigación Científica y Técnica y de Innovación 2017-2020/RTI2018-096399-A-I00/ES/CLUSTERES MULTIMETALICOS Y SUBNANOMETRICOS SOPORTADOS: SINTESIS, ESTRUCTURA Y DINAMISMO ATOMICO, Y EMPLEO COMO CATALIZADORES EN LA VALORIZACION DE METANO Y ALCANOS LIGEROS/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/Baden-Württemberg Landesregierung//RV bw17D01/ es_ES
dc.relation.projectID info:eu-repo/grantAgreement/DFG//GRK 2450/ es_ES
dc.rights.accessRights Abierto es_ES
dc.contributor.affiliation Universitat Politècnica de València. Instituto Universitario Mixto de Tecnología Química - Institut Universitari Mixt de Tecnologia Química es_ES
dc.description.bibliographicCitation Amsler, J.; Sarma, BB.; Agostini, G.; Prieto González, G.; Plessow, P.; Studt, F. (2020). Prospects of Heterogeneous Hydroformylation with Supported Single Atom Catalysts. Journal of the American Chemical Society. 142(11):5087-5096. https://doi.org/10.1021/jacs.9b12171 es_ES
dc.description.accrualMethod S es_ES
dc.relation.publisherversion https://doi.org/10.1021/jacs.9b12171 es_ES
dc.description.upvformatpinicio 5087 es_ES
dc.description.upvformatpfin 5096 es_ES
dc.type.version info:eu-repo/semantics/publishedVersion es_ES
dc.description.volume 142 es_ES
dc.description.issue 11 es_ES
dc.identifier.pmid 32141745 es_ES
dc.relation.pasarela S\409682 es_ES
dc.contributor.funder Max Planck Society es_ES
dc.contributor.funder Deutsche Forschungsgemeinschaft es_ES
dc.contributor.funder Alexander von Humboldt Foundation es_ES
dc.contributor.funder Baden-Württemberg Landesregierung es_ES
dc.contributor.funder Helmholtz Association of German Research Centers es_ES
dc.contributor.funder Agencia Estatal de Investigación es_ES
dc.contributor.funder Ministerio de Economía y Competitividad es_ES
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