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Please use this identifier to cite or link to this item: https://dspace.lboro.ac.uk/2134/21375

Title: New insights into electrocatalytic ozone generation via splitting of water over PbO2 electrode: A DFT study
Authors: Gibson, Gregory
Morgan, Ashley
Hu, P.
Lin, Wen-Feng
Keywords: Electrochemical ozone production
Density functional theory
Advanced oxidation technology
Lead oxide
Activation energy
Reaction pathway
Issue Date: 2016
Publisher: © Elsevier
Citation: GIBSON, G. ...et al., 2016. New insights into electrocatalytic ozone generation via splitting of water over PbO2 electrode: A DFT study. Chemical Physics Letters, 654, pp. 46-51.
Abstract: © 2016 Elsevier B.V. All rights reserved. The viable mechanisms for O3 generation via the electrocatalytic splitting of H2O over β-PbO2 catalyst were identified through Density Functional Theory calculations. H2O adsorbed onto the surface was oxidized to form OH then O; the latter reacted with a surface bridging O to form O2 which in turn reacted with another surface O to form O3. The final step of the mechanisms occurs via an Eley-Rideal style interaction where surface O2 desorbs and then attacks the surface bridging oxygen, forming O3. A different reaction pathway via an O3H intermediate was found less favoured both thermodynamically and kinetically.
Description: This paper is in closed until 29th April 2016.
Version: Accepted for publication
DOI: 10.1016/j.cplett.2016.04.078
URI: https://dspace.lboro.ac.uk/2134/21375
Publisher Link: http://dx.doi.org/10.1016/j.cplett.2016.04.078
ISSN: 0009-2614
Appears in Collections:Closed Access (Chemical Engineering)

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