期刊
CHEMICAL PHYSICS LETTERS
卷 654, 期 -, 页码 46-51出版社
ELSEVIER
DOI: 10.1016/j.cplett.2016.04.078
关键词
Electrochemical ozone production; Density Functional Theory; Advanced oxidation technology; Lead oxide; Activation energy; Reaction pathway
资金
- Department of Education and Learning (DEL) of Northern Ireland
- Loughborough University
The viable mechanisms for O-3 generation via the electrocatalytic splitting of H2O over beta-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 O-2 which in turn reacted with another surface O to form O-3. The final step of the mechanisms occurs via an Eley-Rideal style interaction where surface O-2 desorbs and then attacks the surface bridging oxygen, forming O-3. A different reaction pathway via an O3H intermediate was found less favoured both thermodynamically and kinetically. (C) 2016 Elsevier B.V. All rights reserved.
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