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dc.contributor.authorRichmond, Craig J.
dc.contributor.authorMatheu, Roc
dc.contributor.authorPoater, Albert
dc.contributor.authorFalivene, Laura
dc.contributor.authorBenet-Buchholz, Jordi
dc.contributor.authorSala, Xavier
dc.contributor.authorCavallo, Luigi
dc.contributor.authorLlobet, Antoni A.
dc.date.accessioned2015-08-03T12:16:43Z
dc.date.available2015-08-03T12:16:43Z
dc.date.issued2014-11-05
dc.identifier.citationRichmond, C. J., Matheu, R., Poater, A., Falivene, L., Benet-Buchholz, J., Sala, X., … Llobet, A. (2014). Supramolecular Water Oxidation with Ru-bda-Based Catalysts. Chemistry - A European Journal, 20(52), 17282–17286. doi:10.1002/chem.201405144
dc.identifier.issn09476539
dc.identifier.doi10.1002/chem.201405144
dc.identifier.urihttp://hdl.handle.net/10754/563846
dc.description.abstractExtremely slow and extremely fast new water oxidation catalysts based on the Rubda (bda = 2,2′-bipyri-dine-6,6′-dicarboxylate) systems are reported with turnover frequencies in the range of 1 and 900 cycless"1, respectively. Detailed analyses of the main factors involved in the water oxidation reaction have been carried out and are based on a combination of reactivity tests, electrochemical experiments, and DFT calculations. These analyses give a convergent interpretation that generates a solid understanding of the main factors involved in the water oxidation reaction, which in turn allows the design of catalysts with very low energy barriers in all the steps involved in the water oxidation catalytic cycle. We show that for this type of system p-stacking interactions are the key factors that influence reactivity and by adequately controlling them we can generate exceptionally fast water oxidation catalysts.
dc.description.sponsorshipC.R. thanks the European Commission and the Marie Curie Actions for an Intra-European Fellowship. A.L. thanks MINECO CTQ-2013-49075-R and "La Caixa" foundation for financial support. R.M. thanks "La Caixa" foundation for a Ph.D. grant. X.S. thanks MINECO CTQ2011-26440 for financial support. L.C. thanks King Abdullah University of Science and Technology for financial support. A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900).
dc.publisherWiley
dc.relation.urlhttps://recercat.cat//bitstream/2072/305878/1/OA-Supramolecular%20Water%20Oxidation%20with%20Ru-bda%20Based%20Catalysts.pdf
dc.rightsArchived with thanks to Wiley
dc.rightsThis file is an open access version redistributed from: https://recercat.cat//bitstream/2072/305878/1/OA-Supramolecular%20Water%20Oxidation%20with%20Ru-bda%20Based%20Catalysts.pdf
dc.subjectDFT calculations
dc.subjectRedox catalysis
dc.subjectRuthenium
dc.subjectSupramolecular chemistry
dc.subjectWater splitting
dc.titleSupramolecular water oxidation with rubda-based catalysts
dc.typeArticle
dc.contributor.departmentBiological and Environmental Sciences and Engineering (BESE) Division
dc.contributor.departmentChemical Science Program
dc.contributor.departmentKAUST Catalysis Center (KCC)
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalChemistry - A European Journal
dc.rights.embargodate2015-11-05
dc.eprint.versionPost-print
dc.contributor.institutionInstitute of Chemical Research of Catalonia (ICIQ), Av. Päisos Catalans 16Tarragona, Spain
dc.contributor.institutionInstitut de Química Computacional i Catàlisi, Departament de Química, Universitat de GironaGirona, Spain
dc.contributor.institutionDepartament de Química, Universitat Autonoma de Barcelona, Cerdanyola del VallèsBarcelona, Spain
kaust.personFalivene, Laura
kaust.personCavallo, Luigi
dc.relation.issupplementedbyDOI:10.5517/cc131bfx
refterms.dateFOA2020-01-26T12:16:25Z
display.relations<b> Is Supplemented By:</b> <br/> <ul><li><i>[Dataset]</i> <br/> Richmond, C. J., Matheu, R., Poater, A., Falivene, L., Benet-Buchholz, J., Sala, X., … Llobet, A. (2014). CCDC 1014178: Experimental Crystal Structure Determination [Data set]. Cambridge Crystallographic Data Centre. https://doi.org/10.5517/cc131bfx. DOI: <a href="https://doi.org/10.5517/cc131bfx">10.5517/cc131bfx</a> HANDLE: <a href="http://hdl.handle.net/10754/624353">10754/624353</a></li></ul>
dc.date.published-online2014-11-05
dc.date.published-print2014-12-22


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