A5027963991- Transition Metal Oxide Nanomaterials
- Ga2O3 and related materials
- Advanced Photocatalysis Techniques
- Synthesis and Catalytic Reactions
- Cyclopropane Reaction Mechanisms
- TiO2 Photocatalysis and Solar Cells
- Gas Sensing Nanomaterials and Sensors
- Catalysis and Oxidation Reactions
- Catalytic C–H Functionalization Methods
Quanzhou Normal University
2023
Shanghai University
2014-2015
First-principles density functional theory (DFT) electronic structure calculations were carried out for the model halogen-doped VO2 (M1 phase) to evaluate effect of halogen (X = F, Cl, Br, I) doping on band edges. The structures X-doped with X at V site or O constructed basis 96-atom 2 × supercell monoclinic M1 phase VO2. Our results showed that gap Eg2 Cl-doped O1 (0.51 eV) is smaller than F-doped (0.61 and pure (0.78 eV). We also investigated substitution chlorine, bromine, iodine vanadium...
The mechanisms of iron(II) bromide-catalyzed intramolecular C–H bond amination [1,2]-shift tandem reactions aryl azides have been studied using density functional theory calculations. reaction from R1, 1-azido-2-(1-methoxy-2-methylpropan-2-yl)benzene, to produce P2, 2,3-dimethyl-1H-indole, was calculated. Our results showed that the overall catalytic cycle includes following steps: (I) extrusion N2 form iron nitrene; (II) amination; (III) formation middle product P1,...
First‐principles calculations based on density functional theory (DFT) are used to investigate the phase transition characteristics, electronic structures, and optical properties of pure Co‐doped VO 2 (M1 R phase). Studies show that metal‐to‐insulator temperature is significantly reduced after Co doping, which correlated decrease bandgap value. Besides, energy required for electron M1‐phase corresponds imaginary part dielectric peak moving low‐energy region. For both M1‐ R‐phase , visible...