Accepted Chem Phy Lett 1-s2.0-S0009261416302639-main.pdf (1.12 MB)

New insights into electrocatalytic ozone generation via splitting of water over PbO2 electrode: A DFT study

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journal contribution
posted on 26.05.2016, 14:10 by Gregory Gibson, Ashley Morgan, Peijun Hu, Wen-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.

History

School

  • Aeronautical, Automotive, Chemical and Materials Engineering

Department

  • Chemical Engineering

Published in

Chemical Physics Letters

Volume

654

Pages

46 - 51

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.

Publisher

© Elsevier

Version

AM (Accepted Manuscript)

Publisher statement

This 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/

Publication date

2016

Notes

This 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

ISSN

0009-2614

Language

en

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