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

doi:10.1016/j.cplett.2016.04.078

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 journal › Article › peer-review

34 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 language	English
Pages (from-to)	46-51
Number of pages	6
Journal	Chemical Physics Letters
Volume	654
Early online date	29 Apr 2016
DOIs	https://doi.org/10.1016/j.cplett.2016.04.078
Publication status	Published - 16 Jun 2016

Keywords

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

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2016.04.078Licence: Unspecified

Cite this

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

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.",

keywords = "Activation energy, Advanced oxidation technology, Density Functional Theory, Electrochemical ozone production, Lead oxide, Reaction pathway",

author = "Gregory Gibson and Ashley Morgan and P. Hu and Lin, {Wen Feng}",

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AU - Gibson, Gregory

AU - Morgan, Ashley

AU - Hu, P.

AU - Lin, Wen Feng

PY - 2016/6/16

Y1 - 2016/6/16

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AB - 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.

KW - Activation energy

KW - Advanced oxidation technology

KW - Density Functional Theory

KW - Electrochemical ozone production

KW - Lead oxide

KW - Reaction pathway

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DO - 10.1016/j.cplett.2016.04.078

M3 - Article

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VL - 654

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JO - Chemical Physics Letters

JF - Chemical Physics Letters

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