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Environmental friendly Fe substitutive of Ru in water oxidation catalysis

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)

Elsevier

Manager: Ministerio de Ciencia e Innovación (Espanya)
Author: Poater Teixidor, Albert
Abstract: 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)
Format: application/pdf
Document access: http://hdl.handle.net/10256/10345
Language: eng
Publisher: Elsevier
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1016/j.catcom.2013.07.026
info:eu-repo/semantics/altIdentifier/issn/1566-7367
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
Rights: Tots els drets reservats
Subject: Catalitzadors
Catalysts
Funcional de densitat, Teoria del
Density functionals
Title: Environmental friendly Fe substitutive of Ru in water oxidation catalysis
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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