Environmental friendly Fe substitutive of Ru in water oxidation catalysis

dc.contributor.author
Poater Teixidor, Albert
dc.date.accessioned
2015-05-04T12:25:45Z
dc.date.available
2015-05-04T12:25:45Z
dc.date.issued
2014-01-01
dc.identifier.issn
1566-7367
dc.identifier.uri
http://hdl.handle.net/10256/10345
dc.description.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
dc.description.sponsorship
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)
dc.format.mimetype
application/pdf
dc.language.iso
eng
dc.publisher
Elsevier
dc.relation
info:eu-repo/grantAgreement/MICINN//RYC-2009-05226/ES/RYC-2009-05226/
dc.relation.isformatof
Reproducció digital del document publicat a: http://dx.doi.org/10.1016/j.catcom.2013.07.026
dc.relation.ispartof
© Catalysis Communications, 2014, vol. 44, p. 2-5
dc.relation.ispartofseries
Articles publicats (D-Q)
dc.rights
Tots els drets reservats
dc.subject
Catalitzadors
Catalysts
Funcional de densitat, Teoria del
Density functionals
dc.title
Environmental friendly Fe substitutive of Ru in water oxidation catalysis
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/embargoedAccess
dc.embargo.terms
Cap
dc.date.embargoEndDate
info:eu-repo/date/embargoEnd/2026-01-01
dc.relation.projectID
info:eu-repo/grantAgreement/EC/FP7/293900/EU/Ab initio Statics and Molecular Dynamics Simulation of Olefin Metathesis Catalysts for pharmacological purposes/COMPUTEDRUG
dc.type.version
info:eu-repo/semantics/publishedVersion
dc.identifier.doi
http://dx.doi.org/10.1016/j.catcom.2013.07.026
dc.identifier.idgrec
020511
dc.contributor.funder
Ministerio de Ciencia e Innovación (Espanya)
dc.relation.FundingProgramme
FP7
dc.relation.ProjectAcronym
COMPUTEDRUG
RYC-2009-05226
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