New insights into electrocatalytic ozone generation via splitting of water over PbO2 electrode: A DFT study
journal contributionposted on 2016-05-26, 14:10 authored by Gregory Gibson, Ashley Morgan, Peijun Hu, Wen-Feng LinWen-Feng Lin
© 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.
- Aeronautical, Automotive, Chemical and Materials Engineering
- Chemical Engineering
Published inChemical Physics Letters
Pages46 - 51
CitationGIBSON, 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.
- AM (Accepted Manuscript)
Publisher statementThis work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/
NotesThis paper was accepted for publication in the journal Chemical Physics Letters and the definitive published version is available at http://dx.doi.org/10.1016/j.cplett.2016.04.078