Ítem
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Ministerio de Ciencia e Innovación (Espanya)
Generalitat de Catalunya. Agència de Gestió d’Ajuts Universitaris i de Recerca |
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| Poater Teixidor, Albert | |
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The present study pretends to unravel by means of DFT calculations how the energy profile change replacing the precious Ru by the nonprecious Fe for the Ru-Hbpp (in,in-{[RuII(trpy)(H2O)]2(μ-bpp)} 3 +, trpy = 2,2′:6′,2″-terpyridine, bpp = bis(2-pyridyl)-3,5-pyrazolate) water oxidation catalyst. This change might remove or at least decrease the potential carcinogenic toxicity due to Ru, however computationally supposes to increase the difficulty of the right assignment of the ground state multiplicity of dinuclear iron complexes when interacting with oxygen. The reaction pathway for Fe-Hbpp arises promising results and now it is a challenge its synthesis AP is grateful to the European Commission (CIG09-GA-2011-293900), Spanish MICINN (Ramon y Cajal contract RYC-2009-05226), and Generalitat de Catalunya (2012BE100824) |
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| http://hdl.handle.net/2072/295629 | |
| eng | |
| Elsevier | |
| Tots els drets reservats | |
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Catalitzadors
Catalysts Funcional de densitat, Teoria del Density functionals |
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| Environmental friendly Fe substitutive of Ru in water oxidation catalysis | |
| info:eu-repo/semantics/article | |
| Recercat |
