A5083167888- Advanced Chemical Physics Studies
- Advanced Photocatalysis Techniques
- 2D Materials and Applications
- Perovskite Materials and Applications
- Spectroscopy and Quantum Chemical Studies
- Molecular Junctions and Nanostructures
- Spectroscopy and Laser Applications
- Atomic and Molecular Physics
- Graphene research and applications
- Chalcogenide Semiconductor Thin Films
- MXene and MAX Phase Materials
- Atmospheric Ozone and Climate
- Quantum Dots Synthesis And Properties
- Molecular Spectroscopy and Structure
- Cold Atom Physics and Bose-Einstein Condensates
- Boron and Carbon Nanomaterials Research
- Luminescence Properties of Advanced Materials
- Advanced Thermoelectric Materials and Devices
- Quantum, superfluid, helium dynamics
- Inorganic Fluorides and Related Compounds
- Carbon Nanotubes in Composites
- Laser-Matter Interactions and Applications
- Catalytic Processes in Materials Science
- ZnO doping and properties
- Atmospheric chemistry and aerosols
Ludong University
2016-2025
Southwest Jiaotong University
2025
Xinjiang Astronomical Observatory
2023-2024
Chinese Academy of Sciences
2003-2024
Jilin University
2021-2022
Beijing Computational Science Research Center
2022
Jilin Medical University
2022
State Council of the People's Republic of China
2016-2021
Yantai University
2004-2021
Shandong University
2021
Low-dimensional nanoparticles have a strong ability to induce the crystallization of polymer matrices. One-dimensional carbon nanotubes (CNTs) and two-dimensional graphene nanosheets (GNSs), both which are carbon-based nanoparticles, provide good opportunity investigate effects differently dimensional on behavior polymer. For this purpose, respective nanocomposites CNTs GNSs with poly(l-lactide) (PLLA) as matrix were prepared by solution coagulation. Time-resolved Fourier-transform infrared...
Abstract Four novel Ir III and Pt II complexes with cyclometalated ligands bearing a carbazole framework are prepared characterized by elemental analysis, NMR spectroscopy, mass spectrometry. Single‐crystal X‐ray diffraction studies of 1 , 3 4 reveal that the 3‐ or 2‐position C atom unit coordinates to metal center. The difference in ligation position results significant shifts emission spectra changes wavelength being 84 nm for 63 complexes. electrochemical behavior photophysical properties...
Two-dimensional (2D) AuSe/SnS heterostructures with the Z-scheme can significantly improve recombination of photogenerated charge pairs and increase overpotential compared corresponding monolayers.
The feasibility and efficiency of photocatalytic solar-energy-to-hydrogen conversion via a direct Z-scheme driven by HfS 2 /SiSe heterostructure are investigated employing first-principles hybrid functional theory.
Based on the nonadiabatic molecular dynamics (NAMD) simulations and first-principles calculations, we explore overall water-splitting schemes photogenerated carrier for two configurations (CG CyG) of CrS3/GeSe van der Waals heterostructures. The photocatalytic direct Z-schemes migration pathways hydrogen oxygen evolution reactions (HER/OER) are constructed based electronic properties. solar-to-hydrogen efficiency (η'STH values) can reach 10.60% 10.17% further rise under tensile strain. NAMD...
Electronic properties and diabatic molecular dynamics simulations reveal that the maximum solar-to-hydrogen efficiency of photocatalytic cascade dual Z-schemes with Bi(InAs 3 )/HfSeTe/ZrSe 2 heterostructures can reach 41.04%.
The elaborate configuration of the heterostructure is crucial and challenging to achieve high solar-to-hydrogen efficiency or CO2 reduction . Here, we predict two heterostructures composed HfSe2, ZrSe2, GaAs3 monolayers. maximum 42.71%/35.12% with can be reached perfect match between bandgap band edges. configurations are discovered from 12 possible stacking types three formation energy, potentials edges, carrier mobilities, optical absorption were used identify feasibility reaction (CO2RR),...
The mechanism of N-demethylation N,N-dimethylanilines (DMAs) by cytochrome P450, a highly debated topic in mechanistic bioinorganic chemistry (Karki, S. B.; Dinnocenczo, J. P.; Jones, Korzekwa, K. R. Am. Chem. Soc. 1995, 117, 3657), is studied here using DFT calculations the reactions active species enzyme, Compound I (Cpd I), with four para-(H, Cl, CN, NO2) substituted DMAs. resolve controversies, offer consistent view, and reveal following features: (a) reaction pathways involve C-H...
ADVERTISEMENT RETURN TO ISSUEPREVNoteOrigin of Carbon Nanotubes Induced Poly(l-Lactide) Crystallization: Surface Conformational OrderXiao Hu†, Haining An†, Zhong-Ming Li*†, Yong Geng§, Liangbin Li‡, and Chuanlu Yang§View Author Information College Polymer Science Engineering State Key Laboratory Materials Engineering, Sichuan University, Chengdu, China, Department Physics Electrons, Ludong Yantai, National Synchrotron Radiation University Technology Hefei, China* To whom correspondence...
The crystallization of alkane melts on carbon nanotubes (CNT) and the surface graphene nanosheets (GNS) is investigated using molecular dynamics (MD) simulations. process analyzed in terms bond-orientational order parameter, atomic radial distribution for CNT/alkane, longitudinal GNS/alkane, diffusion properties. dimensional effects different carbon-based nanostructures are shown. It found that one-dimensional CNT has a stronger ability to induce polymer than two-dimensional GNS, which...
Constructing two-dimensional (2D) van der Waals (vdW) heterostructures is becoming a promising way for photocatalytic water splitting to produce hydrogen. In this Letter, we perform 2D vdW blue phosphorous/β-AsP (BP/β-AsP) heterostructure based on density functional theory calculations. The type II band alignment in the BP/β-AsP beneficial separating photogenerated electrons and holes suppressing their recombination. not only keeps suitable edge position reaction but also significantly...
We find that the PtTe2/Sb2S3 nanoscale heterostructure can drive direct Z-schemes with high solar-to-hydrogen efficiency (STHE), although band alignments of PtTe2 and Sb2S3 monolayers turn out not to meet redox potential conditions for photocatalytic hydrogen evolution reaction (HER) oxygen (OER), according edges projected on each monolayer built-in electric fields. The results indicate maximum STHE reach 28.82% reveal compressive strain remarkably decrease STHE, tensile ones have no...
Flow-induced conformational ordering in the supercooled isotactic polypropylene (iPP) is studied with situ Fourier transform infrared spectroscopy (FTIR) coupled to an extrusion slit die. At temperature around normal melting point of iPP, helices monomer numbers up 12 and 14 can be induced by shear. A window shear strength exists induce different lengths, which increases temperature. After cessation shear, intensity 841 cm−1 band FTIR spectra, corresponding monomers, sharply first stage,...
Although there is plenty of research work being done in the field carbon nanotube reinforced composite materials, no special attention has been paid to factors polymer's repeat unit arrangement and conformation. In this paper we use molecular dynamics simulation based on a Condensed-phase Optimized Molecular Potentials for Atomistic Simulation Studies (COMPASS) force study interactions between five types polymers (10, 10) single-walled nanotubes (SWNTs). When interactions, pay different...