A5101517409- Asymmetric Hydrogenation and Catalysis
- Fullerene Chemistry and Applications
- Advanced Chemical Physics Studies
- Electrocatalysts for Energy Conversion
- Catalytic Processes in Materials Science
- Boron and Carbon Nanomaterials Research
- Chemical Reaction Mechanisms
- Carbon dioxide utilization in catalysis
- Organic Chemistry Cycloaddition Reactions
- Crystallography and molecular interactions
- Physiological and biochemical adaptations
- Photochemistry and Electron Transfer Studies
- Advanced battery technologies research
- Catalysts for Methane Reforming
- Synthesis and Biological Evaluation
- Free Radicals and Antioxidants
- Carbon Nanotubes in Composites
- Copper-based nanomaterials and applications
- Organoboron and organosilicon chemistry
- Supramolecular Chemistry and Complexes
- Color perception and design
- Organometallic Complex Synthesis and Catalysis
- Radical Photochemical Reactions
- Catalysis and Oxidation Reactions
- Surface Chemistry and Catalysis
Hunan University
2024-2025
Beijing University of Chemical Technology
2012-2024
NTL Institute for Applied Behavioral Science
2006
Beijing Normal University
2002-2005
Nankai University
2001-2002
The N2O decomposition mechanism is investigated over Cu-ZSM-5 using density functional theory (DFT). Though the extended from Fe/Co-ZSM-5, results show that a different step may be rate-determining compared to Fe/Co-ZSM-5 system. In beginning, Z[Cu] as active center decomposes first and generates Z[CuO] (process 1), energy barrier of dissociation 35.18 kcal/mol. Then could decompose second generate Z[CuOO] 2), 28.07 process 2, oxygen desorb Z[CuOO], desorption 39.48 kcal/mol, which only...
Herein, a density functional theory (DFT) study was performed to investigate thoroughly the cascade reaction mechanism for hydrogenation of carbon dioxide methanol catalyzed by ruthenium pincer complex [RuH2(Me2PCH2SiMe2)2NH(CO)]. Three catalytic stages involving (stage I), formic acid II) and formaldehyde III) were studied. The calculated results show that dominant H2 activation strategy in CO2 may not be methanol-assisted activation, but formate-assisted activation. In this reaction, all...
Two descriptors valence electron correction VEc and degree of construction differences DC were proposed to improve the machine learning prediction accuracy single-atom graphene-based systems (ZZ/ZA-MN x C y ).
In this paper, the mechanism of asymmetric amination a racemic alcohol with Ellman's sulfinamide and origin diastereoselectivity catalyzed by Ru-PNP pincer complex were studied using density functional theory (DFT). The involves dehydrogenation alcohol, C-N coupling, hydrogen transfer from catalyst to in situ formed imine. calculated results indicate that both imine hydrogenation are stepwise. hydride Ru is shown be chirality-determining step whole catalytic cycle. It was found mainly stems...
Plate-like β-HMX crystals are grown in the hydroxylated interlayer space. Experimental and theoretical results indicate that they have most morphologically important (011) face adopting a layer-by-layer growth mode.
Abstract The dehydrogenation of formaldehyde (CH 2 O) on the clean CuO(111) surface and O/OH preadsorbed is investigated using density functional theory (DFT) method. adsorption structures energies stationary points in this reaction are explored to map whole network. calculated results indicate that primary intermediates CH O, O , CHO prefer adsorb at Cu sub sites HCO prefers suf sites. directly dehydrogenates through pathway → CO surface. In presence adsorbed oxygen or hydroxyl species,...
Summary of main observation and conclusion The mechanism for the production acetic acid from ethanol water mixture catalyzed by iridium catalyst has been theoretically investigated. cooperation center bpyO ligand is highlighted, which plays an important role in catalytic activity. hydrogen release rate‐determining step, with energy barrier 22.5 kcal/mol. electronic structure analysis suggests electron‐donating substituents could decrease barrier.
The reaction mechanism of the pH-dependent transfer hydrogenation a ketone or dehydrogenation formic acid catalyzed by [(η6-arene)RuCl(κ2-N,N-dmobpy)]+ complex in aqueous media has been investigated using density functional theory (DFT) method. TM-catalyzed TH ketones with as hydrogen source proceeds via two steps: formation metal hydride and to substrate ketone. calculated results show that ruthenium is rate-determining step. This an ion-pair energy barrier 14.1 kcal mol-1. Interestingly,...
Imines and the intermediate methylamine by aldimine condensation of primary amines with aldehydes have a potential application in field pharmacy, life science, catalysis, material etc.In this reaction, hydrogen transfer dehydration step normally prefers pathway via water bridge aqueous solution or directly organic solvent.It is different mechanism for amine owning neighbouring nitrogenous heterocycle.Herein we investigated containing heterocycle aldehyde dichloromethane under acidic...
The factors that affect the structures and stability of adducts cisamminedichloro(2-methylpyridine)platinum(II) with a duplex DNA were probed into by mixed quantum chemistry molecular mechanics (QM/MM), dynamics (MD) (MM) methods. It shows coordinate bonds between Pt N7G, hydrogen bond amine O6G, weak interactions drug molecule positive electron charge center position in adduct steric selection greatly. And return structure determine comparatively strengths adduct.
Density functional theory calculations were employed to investigate the electrochemical oxygen reduction reaction on (111) and (100) surfaces of cobalt(II) oxide. Different mechanisms applied evaluate performance oxide structures in terms Gibbs free energy density states. A variety intermediate based associative dissociative constructed optimized. As a result, we estimated catalytic activity by calculating intermediates constructing diagrams, which suggested that mechanism is smaller than...
A DFT study indicates that the second HBpin coordination with Ru center could facilitate reductive elimination step.