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

作者：Gibson Gregory; Morgan Ashley; Hu P; Lin Wen Feng

来源：Chemical Physics Letters, 2016, 654: 46-51.

DOI：10.1016/j.cplett.2016.04.078

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

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.

• 出版日期2016-6-16