Visible light driven photo-degradation of Congo red by TiO2ZnO/Ag: DFT approach on synergetic effect on band gap energy

Preparation, characterization, and morphology insight of ZnO nanodisk–TiO2‐coated SWCNT thin film composites for catalytic sensor application

“…The O1s peak centered at 528.5–529.1 eV could be attributed to lattice oxygen (Ti–O–Ti) in TiO 2 , while the higher BE component located at 531.0–531.1 eV could be associated with surface hydroxyl groups (Ti–OH). The other peaks at 532.5 eV were attributed to physically adsorbed oxygen 37–39 . The surface hydroxyl groups can trap the photo‐generated holes to form hydroxyl radicals, which can suppress electron–hole recombination and improve the photocatalytic efficiency.…”

“…The other peaks at 532.5 eV were attributed to physically adsorbed oxygen. [37][38][39] The surface hydroxyl groups can trap the photo-generated holes to form hydroxyl radicals, which can suppress electron-hole recombination and improve the photocatalytic efficiency. Moreover, the adsorbed O 2 (as the electronic scavenges) can inhibit the recombination of photoexcited electron-hole pairs.…”

In Silico Screening of Semi-Synthesized Compounds as Potential Inhibitors for SARS-CoV-2 Papain-like Protease: Pharmacophoric Features, Molecular Docking, ADMET, Toxicity and DFT Studies

“…DFT parameters, including total energy [62], HOMO [63], LUMO [63], gap energy [64], and dipole moment [65,66], were studied for the most semi-synthesized molecules 28, 34, and 47 using Discovery studio 4.0 software. The co-crystallized S88 was used as a reference molecule.…”

Construction of Ag-modified TiO2/ZnO heterojunction nanotree arrays with superior photocatalytic and photoelectrochemical properties

“…22 The coupled synergistic effect of the metal oxide TiO 2 and ZnO can change their electronic state to produce photogenerated charge carriers that facilitate the separation of the electron pairs. 23 As a result, the electrons are transferred from the conduction band (CB) of ZnO to the CB of TiO 2 , 24 likewise, holes can be transferred from the valence band (VB) of TiO 2 to VB of ZnO. 23 The heterostructure simultaneously accelerates the decrease in the electron-hole pair recombination in the semiconductor and increases the lifetime of carriers.…”

“…23 As a result, the electrons are transferred from the conduction band (CB) of ZnO to the CB of TiO 2 , 24 likewise, holes can be transferred from the valence band (VB) of TiO 2 to VB of ZnO. 23 The heterostructure simultaneously accelerates the decrease in the electron-hole pair recombination in the semiconductor and increases the lifetime of carriers. 25 Although TiO 2 /ZnO heterostructures can impede the recombination of electron-hole pair, there are also many disadvantages, such as poor response of visible light and high photocorrosiom.…”