A5044693503- Photorefractive and Nonlinear Optics
- Advanced Optical Imaging Technologies
- Photonic and Optical Devices
- Advanced Photocatalysis Techniques
- Free Radicals and Antioxidants
- Advanced Chemical Physics Studies
- Analytical Chemistry and Chromatography
- Gold and Silver Nanoparticles Synthesis and Applications
- Porphyrin and Phthalocyanine Chemistry
- Quantum Dots Synthesis And Properties
- Computational Drug Discovery Methods
- Nanocluster Synthesis and Applications
- Liquid Crystal Research Advancements
- Photochemistry and Electron Transfer Studies
- MXene and MAX Phase Materials
- Nonlinear Optical Materials Studies
- Advanced Fiber Laser Technologies
- ZnO doping and properties
- Metal-Catalyzed Oxygenation Mechanisms
- Chemical Reaction Mechanisms
- Copper-based nanomaterials and applications
- Drug Solubulity and Delivery Systems
- Chemical Synthesis and Analysis
- Hemoglobin structure and function
- Magnetism in coordination complexes
Henan University
2015-2024
Southwestern Institute of Physics
2023
The University of Texas at Arlington
2017
Chinese Academy of Sciences
2002-2015
Sino Biological (China)
2015
Institute of Geographic Sciences and Natural Resources Research
2015
Jackson State University
2005-2014
IBM (United States)
2009
The King's College
2009
Central South University
2008
Copper-based nanomaterials are compelling for high-efficient, low-cost electrocatalytic CO2 reduction reaction (CO2RR) due to their exotic electronic and structural properties. However, controllable preparation of copper-based two-dimensional (2D) materials with abundant catalytically active sites, that guarantee high CO2RR performance, remains challenging, especially on a large scale. Here, an in situ vertical growth scalable metallic 2D Cu2Te nanosheet arrays commercial copper foils is...
Using density functional theory, we performed a theoretical comparative study of oxygen adsorption on neutral and anionic Agn Aun clusters in large size range n = 2–25. Ionization potentials (IPs) electron affinities (EAs) the pure Mnq–O2 binding energies Ebind(Mnq–O2) (MnO2)q complexes (M Ag, Au; q 0, −1) were determined. Three functionals, namely, BP86, revPBE, B3LYP, used calculations, among which BP86 gave best results for IPs EAs, while B3LYP Ebind(Mnq–O2). A number differences between...
Alkaline metal ion doping enhances the photocatalytic activity of g-C 3 N 4.
Abstract The behaviors of a large number GGA, meta‐GGA, and hybrid‐GGA density functionals in describing the spin‐state energetics iron porphyrins related compounds have been investigated. There is variation performance between various for calculations high‐spin state relative energies. Most GGA meta‐GGA are biased toward lower‐spin states so fail to give correct ground systems, which show more or less improvement over ones. that use OPTX correction exchange remarkably high calculating...
A theoretical study of the electronic structure, bonding, and properties unligated ligated manganeseII porphyrins phthalocyanines has been carried out "in detail" using a density functional theory (DFT) method. While manganese tetraphenylporphine (MnTPP) in crystal is high spin (S = 5/2) with MnII atom porphyrin plane, present calculations find that free porphine (MnP) molecule no obvious tendency to distort from planarity even high-spin state. The ground state planar structure found be...
DFT/TDDFT calculations have been carried out for a series of silver and gold nanorod clusters (Agn, Aun, n = 12−120) whose structures are cigar-type. Pentagonal Agn with 49−121 hexagonal Aun 14−74 were also calculated comparison. Metal−metal distances, binding energies per atom, ionization potentials, electron affinities determined, their trends cluster size examined. The TDDFT excitation oscillator strengths fit by Lorentz line shape modification, which gives rise to the simulated...
A theoretical comparative study of a series five- and six-coordinate iron porphyrins, FeP(L) FeP(L)(O2), has been carried out using DFT methods, where P = porphine L imidazole (Im), 1-methylimidazole (1-MeIm), 2-methylimidazole (2-MeIm), 1,2-dimethylimidazole (1,2-Me2Im), 4-ethylimidazole (4-EtIm), or histidine (His). Two ligated "picket-fence" FeTpivPP(2-MeIm) FeTpivPP(2-MeIm)(O2), were also included in the for comparison. number density functionals employed computations to obtain reliable...
Fabrication of hybrid nanostructures with complex morphologies and high photocatalytic activity is a difficult challenge because these particles require extremely preparation skills are not always practical. Here, hierarchical flower-like Au@CdS-CdS nanoparticles (Au@CdS-CdS nanoflowers) have been synthesized using stepwise method. The nanoflowers consisted Au core, CdS shell, nanorods. UV-Vis absorption range the reaches up to 850 nm which covers whole visible (400–760 nm). Photoinduced...
A Z-Scheme heterojunction is fabricated in situ . Because of plenty reactive sites, wide absorption spectra and rapid charge transfer, the high photocatalytic efficiency obtained maintained.
Our research presents a novel water-stable photoelectrochemical sensor based on CsPb 2 Br 5 /CdSe quantum dots for dopamine.
The electronic structure of some substituted, four-coordinate iron(II) porphyrins has been investigated with DFT methods. These systems include iron tetraphenylporphine (FeTPP), octamethyltetrabenzporphine (FeOTBP), tetra(α,α,α,α-orthopivalamide)phenylporphine (FeTpivPP, also called "picket fence" porphyrin), halogenated (FeTPPXn, X = F, Cl; n 20, 28), and octaethylporphine (FeOEP). A number density functionals were used in the calculations. Different from popular, intermediate-spin FeTPP,...
The triazines are a group of chemically similar herbicides including atrazine, cyanazine, and propazine, primarily used to control broadleaf weeds. About 64 80 million lbs atrazine alone each year in the United States, making it one two most widely pesticides country. All somewhat persistent water mobile soil. They among frequently detected groundwater. considered as possible human carcinogens (Group C) based on an increase mammary gland tumors female laboratory animals. In this research, we...
The effects of peripheral, multiple -F as well -C2F5 substituents, on the electronic structure and properties unligated ligated metal phthalocyanines, PcM, PcM(acetone)2 (M = Fe, Co, Zn), PcZn(Cl), PcZn(Cl(-)), have been investigated using a DFT method. calculations provide clear explanation for changes in ground state, molecular orbital (MO) energy levels, ionization potentials (IP), electron affinities (EA), charge distribution (QM), axial binding energies, spectra. While strongly...