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Supramolecular water oxidation with rubda-based catalysts

KGaA, Weinheim.Extremely 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

A.P. thanks the Spanish MINECO for a Ram ón y Cajal contract (RYC-2009–05226) and European Commission for a Career Integration Grant (CIG09-GA-2011–293900)

Wiley

Manager: Ministerio de Economía y Competitividad (Espanya)
Author: Richmond, Craig J.
Matheu, Roc
Poater Teixidor, Albert
Falivene, Laura
Benet Buchholz, Jordi
Sala Román, Xavier
Cavallo, Luigi
Lloret Fillol, Antoni
Abstract: KGaA, Weinheim.Extremely 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
A.P. thanks the Spanish MINECO for a Ram ón y Cajal contract (RYC-2009–05226) and European Commission for a Career Integration Grant (CIG09-GA-2011–293900)
Format: application/pdf
Document access: http://hdl.handle.net/10256/13302
Language: eng
Publisher: Wiley
Collection: info:eu-repo/semantics/altIdentifier/doi/10.1002/chem.201405144
info:eu-repo/semantics/altIdentifier/issn/0947-6539
info:eu-repo/semantics/altIdentifier/eissn/1521-3765
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: Funcional de densitat, Teoria del
Density functionals
Ruteni
Ruthenium
Química supramolecular
Supramolecular chemistry
Title: Supramolecular water oxidation with rubda-based catalysts
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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