TiO2/Gold nanocomposite as an extremely sensitive molecule sensor for NO2 detection: A DFT study
Journal Title: Journal of Water and Environmental Nanotechnology - Year 2016, Vol 1, Issue 1
Abstract
First-principles calculations within density functional theory (DFT) have been performed to investigate the interactions of NO2 molecules with TiO2/Gold nanocomposites in order to completely exploit the adsorption properties of these nanostructures. Given the need to further comprehend the behavior of the NO2 molecules positioned between the TiO2 nanoparticle and Au monolayer, we have geometrically optimized the complex systems consisting of the NO2 molecule oriented at appropriate positions between the nanoparticle and Au monolayer. The structural properties such as bond lengths, bond angles, adsorption energies and Mulliken population analysis and the electronic properties including the density of states and molecular orbitals have been also analyzed in detail. The results indicate that the interaction between NO2 and undoped TiO2-N/Gold nanocomposites is stronger than that between gas molecules and N-doped TiO2/Gold nanocomposites, which reveals that the pristine nanocomposite can react with NO2 molecule more efficiently. Therefore, the obtained results also suggest a theoretical basis for the potential applications of TiO2/Gold nanocomposites in gas sensing, which could help in the developing of novel TiO2 based advanced sensor devices.
Neutralization of arsenic pollutants, contained in natural waters: The theoretical analysis of solubility of some arsenates and optimization of the processes
Arsenic belongs to chemical elements, which are often found in natural waters and make it unsuitable for consumption without special treatment. Neutralization of arsenic pollutants of natural waters by converting them in...
HPLC-MS/MS Mechanistic Study of Direct Yellow 12 dye Degradation Using Ultraviolet Assisted Ozone Process
HPLC-MS/MS degradation mechanism of Direct Yellow 12 (DY-12) dye using O3 associated with UV was studied. The influent of different conditions such as pH, initial DY-12 dye concentration and reaction time were studied in...
Investigations on Green Preparation of Heavy Metal Saponin Complexes
Green preparation of heavy metal saponin complexes has been successfully optimized by direct combination between crude extract of Olea Europaea and Citrus Aurantium with divalent heavy metals, Pb2+ and Cd2+. The main ope...
Photocatalytic Treatment of Synthetic Wastewater Containing 2,4 dichlorophenol by Ternary MWCNTs /Co-TiO2 Nanocomposite Under Visible Light
In this work, multi-walled carbon nanotubes (MWCNTs)/Co-TiO2 nanocomposites were synthesized and investigated for photocatalytic degradation of 2,4-dichlorophenol (2,4-DCP) under visible light. Characterization of photoc...
Fabrication of Hydrophobic Membrane for the Separation of n-Hexane/Water Mixture Using Novel Oleophilic Nanoparticle and Kevlar Fabric, as a Superior Support
The fabrication of functionalized membranes with hydrophobic/oleophilic surfaces for the elimination of n-hexane from water using para-aminobenzoate alumoxane, boehmite-epoxide and a novel nanoparticle, i.e., Stearate Al...