A5039508486- Advanced Chemical Physics Studies
- Photochemistry and Electron Transfer Studies
- Spectroscopy and Quantum Chemical Studies
- DNA and Nucleic Acid Chemistry
- Molecular Junctions and Nanostructures
- Magnetism in coordination complexes
- Free Radicals and Antioxidants
- Porphyrin and Phthalocyanine Chemistry
- Electron Spin Resonance Studies
- Advanced biosensing and bioanalysis techniques
- Electrochemical Analysis and Applications
- Synthesis and Properties of Aromatic Compounds
- Crystallography and molecular interactions
- Mass Spectrometry Techniques and Applications
- Graphene research and applications
- Fullerene Chemistry and Applications
- Inorganic Fluorides and Related Compounds
- Boron and Carbon Nanomaterials Research
- Metal-Catalyzed Oxygenation Mechanisms
- Catalytic Processes in Materials Science
- Electrocatalysts for Energy Conversion
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Photocatalysis Techniques
- Molecular Sensors and Ion Detection
- Luminescence and Fluorescent Materials
Shandong University
2016-2025
Qufu Normal University
2006-2021
State Council of the People's Republic of China
2015-2021
ORCID
2020
Institute of Theoretical Physics
1999-2016
Albany State University
2007-2011
Michigan State University
2004-2010
State Key Laboratory of Crystal Materials
2006
Dalian Institute of Chemical Physics
2002-2004
State Key Laboratory of Molecular Reaction Dynamics
2002-2004
Atomically monodispersed heterogeneous catalysts with uniform active sites and high atom utilization efficiency are ideal catalytic materials. Designing such type of catalysts, however, remains a formidable challenge. Herein, using wet-chemical method, we successfully achieved mesoporous graphitic carbon nitride (mpg-C
The resultant ternary spherical Ag–Cu<sub>2</sub>O/rGO composite with complex heterostructures exhibited excellent photocatalytic activity and higher stability.
A highly efficient and reliable descriptor is proposed offering a strategy to rationally design SACs for the HER conveniently quickly.
Selective-controlled structure and shape of LaVO4 nanocrystals were successfully synthesized by a simple hydrothermal method without the presence catalysts or templates. It was found that tuning pH growth solution crucial step for control transformation, is, from monoclinic (m-) to tetragonal (t-) phase, morphology evolution nanocrystals. Further studies demonstrated product had strong dependence on initial lanthanum sources. In La(NO3)3 LaCl3 reaction system, pure t-LaVO4 nanorods with...
The proton/electron transfer reactions between cysteine residue (Cys) and tyrosinyl radical (Tyr•) are an important step for many enzyme-catalyzed processes. On the basis of statistical analysis protein data bank, we designed three representative models to explore possible mechanisms from Cys Tyr• in proteins. Our ab initio calculations on simplified quantum mechanical/molecular mechanical (QM/MM) real environment reveal that direct electron is difficult occur, but inserted water molecule...
Photophysical properties of condensed systems generally originate from collective contributions all components in their stochastically fluctuated structures and are strongly influenced under strain chromophores. To precisely identify how the monomers synergistically manipulate properties, we propose a statistic strategy over sufficient ab initio molecular dynamics (AIMD) samplings for first time uncover that synergistic oscillatory twisting (SOT) neighboring under‐strain manipulates...
Redox-induced magnetic regulation in organic diradicals is distinctly attractive. In this work, taking nitroxide radicals as spin sources, we predict the properties of 9, 10-anthraquinone, 10-phenaquone, 10-diazanthracene and 10-diazepine-bridged molecular diradical structures which couplers are prone to dihydrogenation reduction at positions 9 10. As evidenced both B3LYP M06-2X levels theory, calculations confirm that transitions between ferromagnetism antiferromagnetism can take place for...
The nitrogen-vacancy (NV) defect center in diamonds is highly promising for various applications, including quantum state engineering and magnetic sensing, particularly when doped with heteroatoms. Lithium can be readily incorporated into the NV (NVLi), where it donates an active electron to form a lithium cation. However, intrinsic electronic characteristics of NVLi diamonds, spin coupling among carbon radicals their response external electric fields (EFs), remain poorly understood. Here,...
Developing a green and economical synthetic strategy for ZnS nanotubes is of great interest. In this work, are successfully fabricated using only three raw materials (Zn(CH3COO)2, NaHCO3 Na2S) through simple two step route at ambient temperature. It worth noting that the process environmentally friendly, without need high pressure or elevated temperature conditions. Interestingly, very obvious feature existence abundant sulfur surface defects on as-prepared nanotubes, which not produces...
Due to the unique advantages, developing a rapid, simple and economical synthetic strategy for porous nanomaterials is of great interest. In this work, first time, using sodium hypochlorite as green oxidant, urea was oxidized CO2 carbon source prepare fine-particle crosslinked Cu-precursors, which could be further reduced by ascorbate into pure Cu2O nanospheres (NPs) with morphology at room temperature. Interestingly, our study reveals that introduction an appropriate amount MgCl2 raw...
In this article, we present density functional theory (DFT) calculations on the iron(IV)-oxo catalyzed methane C-H activation reactions for complexes in which Fe(IV)═O core is surrounded by five negatively charged ligands. We found that it follows a hybrid pathway mixes features of classical σ- and π-pathways quintet surfaces. These show Fe-O-H arrangement bent sharp contrast to collinear character as observed σ-pathways before. The have also shown equatorial ligands play key roles tuning...
Conventional electronic rules, including Jellium and Wade–Mingos rules so on, have long been successfully dedicated to design superatoms. These however, rely on altering the intrinsic properties, for example, compositions or number of valence electrons, clusters, which is relatively complicated inconvenient manipulate, especially in experiments. Herein, by employing density functional theory calculations, oriented external electric field (OEEF) was demonstrated possess capability precisely...
A highly efficient and reliable single-parameter descriptor for offering a strategy to rationally design SACs the OER.
The electrochemical reduction of nitrogen to ammonia under mild conditions is a promising alternative the energy-intensive Haber-Bosch process that operates at high temperature and pressure. Gaining an understanding catalytic processes mechanisms great importance rational design desirable electrocatalysts. In this work, based on detailed investigation electrocatalytic reaction (NRR) pathways for dual-atom Fe2 species graphitic carbon nitride (g-C3N4), we have explored few external means...
We computationally design Blatter-based diradicals by adding a radical group as an additional spin source and explore their magnetic coupling characteristics proton-transfer regulation.
Fragments of C24H12, adapted from a variety armchair [(n,n), (n = 5, 7, and 8)] zigzag [(m,0) (m 8, 10, 12)] single-walled carbon nanotube (SWCNT), are used to model corresponding SWCNTs with different diameters electronic structures. The parallel binding mainly through π···π stacking interaction, as well the perpendicular via cooperative NH···π CH···π between cytosine fragments SWCNT have been extensively investigated GGA type DFT, PW91LYP/6-311++G(d,p). eclipsed tangential (ET)...
We present the first approach to excess electron solvation in a novel medium, room-temperature ionic liquid, using ab initio molecular dynamics simulation techniques this work. Results indicate that an can be solvated [dmim](+)Cl(-) IL as long-lived delocalized states and two short-lifetime localized states, one single-cation-residence parasitical type other double-cation-based state. The presence of low-lying pi*-LUMO site residence cation moiety disables C-H unit H-bond donor, while...
Accurate vertical (adiabatic) ionization potential (IP) and valence electron affinity (EA) of glycinamide, including its possible conformers, have been determined employing density functional theory (B3LYP) with 6-311++G** 6-311G** basis sets, respectively. The calculated adiabatic IPs are 8.60, 8.57, 8.52, 8.49 eV for conformer IA, IIA, IIIA, IV, respectively, decreasing gradually the their relative stabilities. Comparisons glycine indicate that substitute −NH2 −OH in decreases potential....
The adsorptions of a glycine molecule as well dehydrogenated radicals on the side walls both intrinsic and boron-doped (B-doped) single-walled (8,0) carbon nanotubes (SWCNTs) were investigated by density functional theory. A tends to physically adsorb SWCNTs yet chemically B-doped result somewhat chemical bond between electron-rich nitrogen atom electron-scarce boron doped SWCNT. Opposite previous report (J. Phys. Chem. B 2006, 110, 6048−6050), it is found in present study that N-centered...
In this study, novel ionic liquids formed between the 1-ethyl-3-methylimidazolium cation [emim]+ and glycine anion [Gly]- have been investigated theoretically. The relevant geometrical characteristics, energy properties, characters of intermolecular hydrogen bonds (H bonds), possibility proton transfer as well IR characteristics systematically discussed. natural bond orbital (NBO) atoms in molecule (AIM) analyses also applied to understand nature interactions pairs liquids. most stable...
Ab initio calculations suggest that the C-terminus of an α-helix can serve as a novel relay element for long-range charge migration in proteins, addition or alternative to known properties aromatic and S-containing amino acids. The ability α-helical varies with helix length, capping, proximal group competition, twisting/bending. vertical ionization potential (IPV) is suitable indicator hole correlates positively HOMO energies inversely length dipole moment. Different capping groups yield...
The effect of the new designed multicopper modification base pairs on conductivity DNA was investigated by nonequilibrium Green's function method combined with density functional theory. Electronic transport calculations revealed that equi-number H-by-Cu replacement can significantly enhance from two aspects: transverse base-to-base communication along hydrogen-bond direction and longitudinal duplex. Furthermore, enhancement is more notable than transverse. A tunneling mechanism suggested...
Organic molecules with switchable magnetic properties have extensively technological applications due to the fact that conversion can be realized through diverse methods. In particular, redox-induced reversal is easy accomplish and exhibits promising application in field of materials, thus it an imperative task find magnetism-switchable systems. Herein, we computationally design two couples nitroxy–pyrazinyl–nitroxy diradicals which nitroxy radical groups are connected a redox-active...
A regio- and diastereoselective cross-dehydrogenative coupling of N-carbamoyl tetrahydropyridines with a variety 1,3-dicarbonyl compounds is described. The method exhibits good functional group tolerance, diastereoselectively generating cis-2,6- or cis-2,4-substituted by using different types 1,3-dicarbonyls. Moreover, two-step sequence involving followed epimerization was also developed, allowing facile access to trans-2,6-substituted as single isomers. Applications in natural product...