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• W4320502608 startingPage "3769" @default.
• W4320502608 abstract "In addition to enhancing the activity of already-known photocatalysts, developing new ones is always desired in photocatalysis, giving more opportunities to approach practical applications. Most photocatalysts are composed of d0 (i.e. Sc3+, Ti4+, Zr4+) and/or d10 (i.e. Zn2+, Ga3+, In3+) metal cations, and a new target catalyst is Ba2TiGe2O8 containing both. Experimentally, it exhibits a UV-driven catalytic H2 generation rate of 0.5(1) μmol h-1 in methanol aqueous solution, which could be enhanced to 5.4(1) μmol h-1 by loading 1 wt% Pt as the cocatalyst. Most interestingly, theoretical calculations together with analyses on the covalent network could help us to decipher the photocatalytic process. The electrons in O 2p non-bonding orbitals are photo-excited to either Ti-O or Ge-O anti-bonding orbitals. The latter interconnect with each other to form an infinite two-dimensional network for electron migration to the catalyst surface, while the Ti-O anti-boding orbitals are rather localized because of the Ti4+ 3d orbitals; thus, those photo-excited electrons mostly recombine with holes. This study on Ba2TiGe2O8 containing both d0 and d10 metal cations gives an interesting comparison, suggesting that a d10 metal cation is probably more useful to construct a favorable conduction band minimum for the migration of photo-excited electrons." @default.
• W4320502608 created "2023-02-14" @default.
• W4320502608 creator A5057085287 @default.
• W4320502608 creator A5061371376 @default.
• W4320502608 date "2023-01-01" @default.
• W4320502608 modified "2023-10-01" @default.
• W4320502608 title "Deciphering the photocatalytic hydrogen generation process of Fresnoite Ba₂TiGe₂O₈ by electronic structure and bond analyses" @default.
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• W4320502608 doi "https://doi.org/10.1039/d2dt03969a" @default.
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• W4320502608 hasPublicationYear "2023" @default.
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