A5073779465- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Catalytic Processes in Materials Science
- Inorganic Chemistry and Materials
- Advanced Chemical Physics Studies
- Catalysis and Oxidation Reactions
- Advanced Photocatalysis Techniques
- Nanocluster Synthesis and Applications
- Industrial Gas Emission Control
- Crystallography and molecular interactions
- Environmental remediation with nanomaterials
- Liquid Crystal Research Advancements
- Catalysis and Hydrodesulfurization Studies
- Gas Sensing Nanomaterials and Sensors
- Tea Polyphenols and Effects
- Catalysts for Methane Reforming
- Machine Learning in Materials Science
- Advanced Computational Techniques and Applications
- Photonic and Optical Devices
- MXene and MAX Phase Materials
- Nanomaterials for catalytic reactions
- Semiconductor Lasers and Optical Devices
- Advanced oxidation water treatment
- Methane Hydrates and Related Phenomena
- Simulation and Modeling Applications
Institute of Process Engineering
2019-2025
Fuzhou University
2014-2024
Tsinghua University
2012-2024
Guangdong Medical College
2024
Xi'an Jiaotong University
2022
Xiamen University
2022
Xinjiang University
2021
Lanzhou Petrochemical Polytechnic
2021
Hunan University
2018-2020
University of Surrey
2020
We report a photoelectron spectroscopy and density functional theory (DFT) study on the electronic structural properties of Nb(3)(-), Nb(3)O(-), Nb(3)O(2)(-), corresponding neutrals. Well-resolved spectra are obtained for anion clusters at different photon energies compared with DFT calculations to elucidate their structures chemical bonding. find that Nb(3)(-) possesses C(2v) ((3)A(2)) structure, Nb(3) is scalene C(s) ((2)A'') triangle. Both Nb(3)O(-) Nb(3)O found have structures, in which...
The electronic structure and chemical bonding in the Ta 3 (-) cluster are investigated using photoelectron spectroscopy density functional theory calculations. Photoelectron spectra obtained for at four photon energies: 532, 355, 266, 193 nm. While congested observed high electron binding energies, several low-lying transitions well resolved compared with theoretical affinity of is determined to be 1.35 +/- 0.03 eV. Extensive calculations performed B3LYP/Stuttgart +2f1g level locate...
Abstract Ultrathin hexagonal Co 3 O 4 nanosheets with exposed reactive facets and porous architectures are synthesized by using a polyethyleneimine (PEI)‐mediated hydrothermal strategy. Characterization of the material indicates typical shape that approximately 100 nm in side length 15 thick. PEI plays crucial roles synthesis . The effects reaction conditions on precursor morphologies dimensions investigated to understand various PEI. Electrochemical tests reveal superior performance...
PreviousNext No AccessSEG Technical Program Expanded Abstracts 1995Macro velocity model estimation through model‐based globally‐optimized residual‐curvature analysisAuthors: Bin WangKeh PannRobert A. MeekBin WangMobil Exploration & Producing Center, Keh PannMobil and Robert MeekMobil Centerhttps://doi.org/10.1190/1.1887297 SectionsAboutPDF/ePub ToolsAdd to favoritesDownload CitationsTrack CitationsPermissions ShareFacebookTwitterLinked InRedditEmail Permalink:...
H2S is abundantly available in nature, and it a common byproduct industries. Molybdenum sulfides have been proved to be active the catalytic decomposition of hydrogen sulfide (H2S) produce hydrogen. In this study, density functional theory (DFT) calculations are carried out explore reaction mechanisms with MS3 (M = Mo, W) clusters. The mechanism MoS3 roughly same as that WS3, free-energy profile slightly higher than WS3. overall driving forces (-ΔG) positive, barriers (ΔGb) rather small,...
Density functional theory (DFT) and coupled cluster (CCSD(T)) calculations are carried out to investigate the electronic structural properties of a series monomolybdenum sulfide clusters, MoSn(-/0) (n = 1-5). Generalized Koopmans' theorem is applied predict vertical detachment energies simulate photoelectron spectra (PES). We found that additional sulfur atoms have tendency successively occupy terminal sites in sequential sulfidation until Mo reaches its maximum oxidation sate +6. After...
Density functional theory (DFT) calculations are employed to investigate the structural and electronic properties of bare tritungsten clusters (W3, W3(-), W3(2-)) oxide W3Ox(-/0) (x = 1, 2). Generalized Koopmans' theorem is applied predict vertical detachment energies simulate photoelectron spectra (PES) for W3Ox(-) 0-2) clusters. Extensive DFT performed in search lowest energy structures both anions neutrals. The predicted be triangular with D3h ((3)A1'), C2v ((2)A1) ((1)A1') symmetry W3,...
Tea polyphenols (TPs), prominent constituents of green tea, possess remarkable antioxidant and anti-inflammatory properties. However, their therapeutic potential is limited due to low absorption poor bioavailability. To address this limitation enhance efficacy, we developed a biomimetic nanoplatform by coating platelet membrane (PM) onto poly-lactic-co-glycolic acid (PLGA) nanoparticles (NPs) create targeted delivery vehicles for TPs (PM@TP/NPs) the inflamed tissues in asthma.
The full catalytic cycle of CO oxidation by N<sub>2</sub>O on neutral Y<sub>2</sub>MO<sub>5</sub> (M = Y, Al) clusters has been studied in the current work.
DFT calculations were carried out to study the reaction mechanism for tungsten oxide clusters with CO.
Abstract A metal‐free, efficient and environmentally benign protocol for the synthesis of aryldiazo sulfones from aryltriazenes sodium aryl/alkyl sulfinates is described. The procedure exploits unique properties as aryl‐azo precursors aryldiazonium cation easy‐to‐handle sulfonyl reagents. distinctive features this reaction include very mild condition, wide functional group tolerance, green system, short time, good to excellent yields gram‐scalability. This work offers a safe potential...
Theoretical calculations are performed to probe the geometric and electronic properties of diniobium boride clusters, Nb 2 B x –/0 ( = 1–6). Generalized Koopmans' theorem is utilized predict vertical detachment energies (VDEs) simulate photoelectron spectra (PES). Density functional theory (DFT) carried out at BP86 level hunt for most stable structures abovementioned species. A fascinating structural evolution observed in – 1–6) which shows equatorial boron chain extending around Nb–Nb...