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H 2 O 2 formation mechanisms on the (1 1 2) and (3 1 0) facets of SnO 2 via water oxidation reaction with the participation of Bicarbonate: DFT and experimental Investigations

Applied Surface Science, ISSN: 0169-4332, Vol: 596, Page: 153634
2022
  • 10
    Citations
  • 0
    Usage
  • 6
    Captures
  • 0
    Mentions
  • 0
    Social Media
Metric Options:   Counts1 Year3 Year

Metrics Details

  • Citations
    10
    • Citation Indexes
      10
  • Captures
    6

Article Description

The H 2 O 2 formation mechanisms on the (1 1 2) and (3 1 0) facets of SnO 2 via the water oxidation reaction (WOR) with participation of bicarbonate are investigated by density functional theory calculations and electrochemical measurements. Both computational and experimental results show that H 2 O 2 generation is hindered on the surfaces of SnO 2 in the absence of HCO 3 species. In contrast, more H 2 O 2 is detected for SnO 2 films tested in HCO 3 − aqueous solution than those measured in non-bicarbonate electrolyte. Nevertheless, our kinetic simulations suggest that the co-adsorption of HCO 3 species adjacent to H 2 O on the (1 1 2) and (3 1 0) surfaces of SnO 2 do not effectively promote the two-electron WOR to form H 2 O 2. Considering that the H 2 O 2 production scales linearly with the concentration of HCO 3 −, bicarbonate is likely to directly participate in the process of H 2 O 2 generation as a catalytic medium. That is, the mechanism that H 2 O 2 is formed through the hydrolyzation of HCO 4 − that is produced by the peroxidation of HCO 3 − is likely. Our calculations show that H 2 O 2 is formed through this route on both (1 1 2) and (3 1 0) facets of SnO 2. In addition, the (1 1 2) surface of SnO 2 is kinetically favored for H 2 O 2 generation compared to the (3 1 0) facet.

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