Deciphering the photocatalytic hydrogen generation process of Fresnoite Ba₂TiGe₂O₈ by electronic structure and bond analyses

Abstract

In addition to enhance the activity of already-known photocatalysts, developing new ones is always desired in photocatalysis, giving more opportunities to approach the practical applications. Most photocatalysts are composed of...

Combined Analyses on Electronic Structure and Molecular Orbitals of d10 Bimetal Oxide In2Ge2O7 and Photocatalytic Performances for Overall Water Splitting and CO2 Reduction

“…Furthermore, we investigated another interesting oxide containing both d 10 and d 0 metal, Ba 2 TiGe 2 O 8 , and the photocatalytic mechanism was deciphered as well. 47 The analyses on covalent bonds and electronic structure prove that the CBM contains two components of Ge 4s-O 2p and Ti 3d-O 2p antibonding. The former one is expected to be interconnected, forming a two-dimensional covalent network for electron migration, and the latter one is inert for photocatalysis because the activated electrons will recombine with the holes without migrating to the catalyst surface.…”

“…The delocalized CBM in GeO 2 results in a very small effective mass of electrons; consequently, GeO 2 possesses a superior electron mobility compared to TiO 2 , , and experimentally, the photocatalytic water splitting activity is indeed much better for GeO 2 . Furthermore, we investigated another interesting oxide containing both d 10 and d 0 metal, Ba 2 TiGe 2 O 8 , and the photocatalytic mechanism was deciphered as well . The analyses on covalent bonds and electronic structure prove that the CBM contains two components of Ge 4s-O 2p and Ti 3d-O 2p antibonding.…”

Ba3SnGa10−xInxO20 (0 ≤ x ≤ 2): site-selective doping, band structure engineering and photocatalytic overall water splitting

“…[9][10][11] Comparatively, the latter case would be favored due to the delocalized characteristics of outer s orbitals, in comparison to the localized characteristics of d orbitals, 12 because the CBM dominated by the outer s orbitals of d 10 metal cations would be dispersive and exhibits a high migration ability of photo-generated electrons. [13][14][15][16] Indeed, the metal oxides containing d 10 metal cations, i.e. CdIn 2 O 4 , Zn 2 SnO 4 , ZnSb 2 O 6 , In 2 Ge 2 O 7 , and LiInGeO 4 , exhibit outstanding photocatalytic performances by appropriate postmodifications.…”