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Mechanistic Insights into Transition Metal Oxide Catalyzed Water Oxidation


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Title: Mechanistic Insights into Transition Metal Oxide Catalyzed Water Oxidation
Authors: Busch, Michael
E-mail: michael.busch@chem.gu.se
Issue Date: 14-May-2012
University: University of Gothenburg. Faculty of Science
Institution: Department of Chemistry ; Institutionen för kemi
Parts of work: Paper I: Switching on the Electrocatalytic Ethene Epoxidation on Nanocrystalline RuO2 J. S. Jirkovský, M. Busch, E. Ahlberg, I. Panas and P. Krtil, J. Am. Chem. Soc., 133 (2011), p.5882-5892
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Paper II: Activation Energies in Computational Chemistry - A Case Study M. Busch, E. Ahlberg and I. Panas, in Rate Constant Calculation of Thermal Reactions: Methods and Applications, John Wiley & Sons, 2012, p.93-111

Paper III: Electrocatalytic oxygen evolution from water on a Mn(III-V) dimer model catalyst - A DFT perspective M. Busch, E. Ahlberg and I. Panas, Phys. Chem. Chem. Phys., 13 (2011), p.15069-15076
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Paper IV: Hydroxide oxidation and peroxide formation at embedded binuclear transition metal sites; TM = Cr, Mn, Fe, Co M. Busch, E. Ahlberg and I. Panas, Phys. Chem. Chem. Phys., 13 (2011), p.15062-15068
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Paper V: Validation of binuclear descriptor for Mixed Transition Metal Oxide supported Electrocatalytic Water Oxidation M. Busch, E. Ahlberg and I. Panas, submitted

Paper VI: Water Oxidation on MnOx and IrOx - Why Similar Performance? M. Busch, E. Ahlberg and I. Panas, submitted

Electrodeposited Hydrous Iridium Oxide Films: Experiments and DFT Calculations P. Steegstra, M. Busch, I. Panas, E. Ahlberg, in Manuscript
Date of Defence: 2012-06-05
Disputation: Tuesday 5th June 2012, 10.15, lecture hall KB, Kemigården 4, Campus Johanneberg (Chalmers)
Degree: Doctor of Philosophy
Publication type: Doctoral thesis
Keywords: water oxidation
density functional theory
electrochemistry
water splitting
catalysis
Abstract: A binuclear mechanism was proposed and evaluated by means of Density Functional Theory calculations. The central reaction steps were found to be the oxidation of the transition metal TM-OH moieties to TM=O and the subsequent intramolecular O-O bond formation between two TM=O groups. These step were employed as descriptors for the performance of a set of 3d transition metal oxides studied in a MgOx(OH)y test rig embedding. Two classes of oxygen evolution reaction (OER) catalysts were found to eme... more
ISBN: 978-91-628-8480-2
URI: http://hdl.handle.net/2077/29099
Appears in Collections:Doctoral Theses / Doktorsavhandlingar Institutionen för kemi och molekylärbiologi
Doctoral Theses from University of Gothenburg / Doktorsavhandlingar från Göteborgs universitet

 

 

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