A5100356624- Catalytic Processes in Materials Science
- Catalysts for Methane Reforming
- Ionic liquids properties and applications
- Catalytic C–H Functionalization Methods
- Advancements in Battery Materials
- Advanced Battery Materials and Technologies
- Asymmetric Hydrogenation and Catalysis
- Cyclopropane Reaction Mechanisms
- Phase Equilibria and Thermodynamics
- Catalytic Cross-Coupling Reactions
- Catalysis and Oxidation Reactions
- Thermodynamic properties of mixtures
- Synthesis and biological activity
- Fullerene Chemistry and Applications
- Porphyrin and Phthalocyanine Chemistry
- Quantum Dots Synthesis And Properties
- Oxidative Organic Chemistry Reactions
- Advanced Photocatalysis Techniques
- Synthesis and Catalytic Reactions
- Radioactive element chemistry and processing
- Petroleum Processing and Analysis
- Graphene research and applications
- Synthesis of Organic Compounds
- Spectroscopy and Laser Applications
- Organometallic Complex Synthesis and Catalysis
Brandeis University
2016-2024
First Bethune Hospital of Jilin University
2024
Ministry of Education
2024
Ningbo University
2024
China National Petroleum Corporation (China)
2024
Minzu University of China
2024
Fuyang Normal University
2023
South Central Minzu University
2014-2021
Northeastern University
2021
State Ethnic Affairs Commission
2016-2019
Molecular dynamics simulations of N-methyl-N-propylpyrrolidinium (pyr(13)) bis(trifluoromethanesulfonyl)imide (Ntf(2)) ionic liquid [pyr(13)][Ntf(2)] mixed with [Li][Ntf(2)] salt have been conducted using a polarizable force field. Mixture lithium mole fractions between 0% and 33% at 363 423 K yield densities, ion self-diffusion coefficients, conductivities in very good agreement available experimental data. In all investigated electrolytes, each Li(+) cation was found to be coordinated, on...
Utilizing the transferable, quantum-chemistry-based, Atomistic Polarizable Potential for Liquids, Electrolytes, & Polymers (APPLE&P) force field, we have systematically investigated influence of polarization effects on accuracy properties predicted from molecular dynamics simulations various room temperature ionic liquids (ILs). Simulations ILs in which atom-based polarizability was set to zero all atoms (nonpolarizable APPLE&P potential) resulted changes thermodynamic and dynamic those by...
The development of efficient catalysts for Fischer-Tropsch (FT) synthesis, a core reaction in the utilization non-petroleum carbon resources to supply energy and chemicals, has attracted much recent attention. ε-Iron carbide (ε-Fe2C) was proposed as most active iron phase FT but this is generally unstable under realistic conditions (> 523 K). Here, we succeed stabilizing pure-phase ε-Fe2C nanocrystals by confining them into graphene layers obtain an iron-time yield 1258 μmolCO gFe-1s-1...
Molecular dynamics simulations of N-methyl-N-propylpyrrolidinium (pyr13) bis(trifluoromethanesulfonyl)imide (Ntf2) ionic liquid [pyr13][Ntf2] doped with [Li][Ntf2] salt and mixed acetonitrile (AN) ethylene carbonate (EC) organic solvents were conducted using polarizable force field. Structural transport properties electrolytes (ILEs) 20 40 mol % have been investigated compared to neat ILEs. Addition AN EC ILEs resulted in the partial displacement Ntf2 anions from Li(+) first coordination...
The first direct catalytic asymmetric synthesis of γ-amino ketones was realized by the development a highly diastereoselective and enantioselective C-C bond-forming umpolung reaction imines enones under catalysis new cinchona alkaloid-derived phase-transfer catalyst. In loading ranging from 0.02 to 2.5 mol %, catalyst activates broad range trifluoromethyl aldimines as nucleophiles engage in chemo-, regio-, diastereo- reactions with acyclic cyclic enones, thereby converting these readily...
The dynamical and structural properties in two ionic liquid electrolytes (ILEs) based on 1-ethyl-3-methylimidazolium bis-(trifluoromethanesulfonyl)-imide ([emim][TFSI]) N-methyl-N-propylpyrrolidinium bis-(trifluoromethanesulfonyl)imide([pyr13][TFSI]) were compared as a function of lithium (LiTFSI) salt concentrations using atomistic molecular dynamics (MD) simulations. many-body polarizable APPLE&P force field has been utilized. influence anion polarization the structure first coordination...
This paper describes the mechanistic insight-guided development of a catalyst system, employing phenolic proton donor in addition to cinchonium-derived phase-transfer catalyst, control chemoselectivity two distinct intermediates, thereby enabling desired asymmetric tandem conjugate addition–protonation pathway dominate over number side-reaction pathways provide synthetic approach for direct generation optically active amines bearing nonadjacent stereocenters.
Metal single-atom catalysts (SACs) have attracted extensive interest because of their maximum atom efficiency and potentially good performances. However, the understanding catalytic behavior stability SACs in high-temperature reactions remains a major challenge, especially under reducing conditions. In this work, we investigated nature Rh/CeO2 with different Rh loadings (0.2–4 wt % Rh) during syngas conversion (260 °C, 2 MPa). Using CO-DRIFTS, found that atomically dispersed was on an...
Integrating elastic MXene layers with cobalt and nitrogen co-doped carbon nanotubes via pyrolysis enhances their electrochemical performance in potassium-ion batteries (PIBs) by preventing self-aggregation increasing conductivity.
The Pd-catalyzed decarboxylative allylation of α-(diphenylmethylene)imino esters (1) or allyl diphenylglycinate imines (2) is an efficient method to construct new C(sp(3))-C(sp(3)) bonds. detailed mechanism this reaction was studied by theoretical calculations [ONIOM(B3LYP/LANL2DZ+p:PM6)] combined with experimental observations. overall catalytic cycle found consist three steps: oxidative addition, decarboxylation, and reductive allylation. addition 1 [(dba)Pd(PPh(3))(2)] (dba =...
FeCo2O4 nanoparticles with abundant oxygen vacancies were produced by laser fragmentation. The can lower the thermodynamic energy barriers as well accelerate electron transfer, eventually promoting evolution and reduction reactions simultaneously.
We have developed an intermolecular aminothiolation of simple olefins using Bunte salt as a thiolating agent. This protocol produces thiyl free radicals under PIDA oxidation conditions, eliminating the need for transition-metal catalysts. The method has wide range substrate applicability and is suitable large-scale preparation late-stage modification drug molecules.
Single-atom catalysts (SACs) are attractive in one-carbon (C1) chemistry because of their high atom efficiency. However, it is a great challenge for understanding the dynamic roles SACs under operating conditions. Here, isolated Pt atoms trapped on defective CeO2 surface investigated by experiments, especially operando techniques, which offers basic nature and evolution Pt–CeO2 interface dry reforming methane (DRM). The Pt–Olattice configuration highly active CH4 dissociation at expense...
The synthesis, characterization, and photovoltaic performance of three <italic>N</italic>-annulated perylene diimide dimers with benzyl based side-chains is reported.
Pure-phase cobalt nanocrystals with well-defined specific exposed facets were synthesized via controllable reduction of their CoO counterparts while retaining the same scale particle size. Three different catalysts, i.e. hexagonal close-packed (hcp) Co pyramid (10-11) and rodlike (10-10) facets, as well face-centred cubic (fcc) octahedron (111) obtained studied for Fischer-Tropsch synthesis (FTS) reaction. No noticeable changes either shape or found under practical FTS reaction conditions....
The mechanism of the title reaction is found to consist three steps by DFT calculations: (1) N2 dissociation, (2) intramolecular Ag-carbene addition, and (3) proton transfer. dissociation turnover determining. product 3-alkylideneoxindole favored in tautomerization with 3-acetyl-2-hydroxyindole.