[Published online Journal of Computer Chemistry, Japan Vol.21, 45-47, by J-STAGE]
<Title:> Theoretical Study on the Reaction Mechanism of the Water-Splitting Process on Cobalt Oxide Catalysts
<Author(s):> Narumi FUJIWARA, Koichi YAMASHITA, Azusa MURAOKA
<Corresponding author E-Mill:> muraokaa(at)fc.jwu.ac.jp
<Abstract:> In recent years, artificial photosynthesis has attracted attention as a mechanism for generating fuel by sunlight irradiation of a photocatalyst to split water into O and H. Elucidation of the four-electron oxidation reaction mechanism of this split is essential for the development of highly active photocatalysts. A reaction mechanism has been proposed for Co3O4 catalysts using time-resolved Fourier transform infrared spectroscopy to identify the intermediates in the oxidation of water under reaction. In this study, density functional theory was used to examine the mechanism of the four-electron reaction of the Co3O4 photocatalysts.
<Keywords:> cobalt oxide, Photocatalyst, Four-electron oxidation reaction, DFT
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/2/21_2022-0030/_article/-char/ja/
<Title:> Theoretical Study on the Reaction Mechanism of the Water-Splitting Process on Cobalt Oxide Catalysts
<Author(s):> Narumi FUJIWARA, Koichi YAMASHITA, Azusa MURAOKA
<Corresponding author E-Mill:> muraokaa(at)fc.jwu.ac.jp
<Abstract:> In recent years, artificial photosynthesis has attracted attention as a mechanism for generating fuel by sunlight irradiation of a photocatalyst to split water into O and H. Elucidation of the four-electron oxidation reaction mechanism of this split is essential for the development of highly active photocatalysts. A reaction mechanism has been proposed for Co3O4 catalysts using time-resolved Fourier transform infrared spectroscopy to identify the intermediates in the oxidation of water under reaction. In this study, density functional theory was used to examine the mechanism of the four-electron reaction of the Co3O4 photocatalysts.
<Keywords:> cobalt oxide, Photocatalyst, Four-electron oxidation reaction, DFT
<URL:> https://www.jstage.jst.go.jp/article/jccj/21/2/21_2022-0030/_article/-char/ja/
