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

Gregory Gibson, Ashley Morgan, P. Hu, Wen Feng Lin*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

9 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)46-51
Number of pages6
JournalChemical Physics Letters
Volume654
Early online date29 Apr 2016
DOIs
Publication statusPublished - 16 Jun 2016

Keywords

  • Activation energy
  • Advanced oxidation technology
  • Density Functional Theory
  • Electrochemical ozone production
  • Lead oxide
  • Reaction pathway

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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