A5110646389- Catalytic Processes in Materials Science
- Catalysis and Oxidation Reactions
- Catalysis and Hydrodesulfurization Studies
- Catalysis for Biomass Conversion
- Organometallic Complex Synthesis and Catalysis
- Zeolite Catalysis and Synthesis
- Catalysts for Methane Reforming
- Metal-Organic Frameworks: Synthesis and Applications
- Mesoporous Materials and Catalysis
- Water Quality Monitoring Technologies
- Analytical Chemistry and Sensors
- Enzyme-mediated dye degradation
- Supercapacitor Materials and Fabrication
- Crystallization and Solubility Studies
- Lignin and Wood Chemistry
- Carbon dioxide utilization in catalysis
- Crystallography and molecular interactions
- Chemical Looping and Thermochemical Processes
- Advanced Fiber Optic Sensors
- nanoparticles nucleation surface interactions
- Subcritical and Supercritical Water Processes
Northeastern University
2025
Tianjin University
2019-2024
Collaborative Innovation Center of Chemical Science and Engineering Tianjin
2019-2022
Abstract The thermodynamic mechanism of selective cocrystallization was investigated by combination molecular dynamics (MD) simulations and phase diagram analysis, using system urea cresol isomers as model compounds. Hansen solubility parameters (HSPs) models were utilized to predict miscibility cocrystal formation. Thermodynamic diagrams measured with the help process analysis technology. MD performed investigate intermolecular interactions between m ‐ and/or p ‐cresol urea, calculating...
Supercritical water gasification (SCWG) is considered as an excellent technique with great potential for lignin utilization, and the addition of a Ni catalyst effective to achieve high yields. To understand size effect nanoparticles during SCWG process, our simulations were performed by reactive molecular dynamics methods, detailed pathways decomposition hydrogen production obtained. The cleavage β-O-4′ linkages consists three main pathways, catalysts influences pathways. During ring-opening...
A fully interactive Cu/C/H/O reactive force field (ReaxFF) was developed for the Cu-metal surface catalysis system following three steps: (1) re-optimization of Cu by an extended training set including additional cluster properties, (2) combination this re-optimized and existing C/H/O field, (3) fitting interactions between with extensive DFT data involving various binding energies elementary reaction steps. In addition, we algorithm to search transition state (TS) steps, which is first TS...
M(Rh, Ir)–Cu–BTC are verified to be potential catalysts for propene hydroformylation theoretically. The electronic property of the metal center highly sensitive with regional selectivity.
Excessive operating temperatures and pressures can cause uncontrolled even explosions in acetylene to vinyl acetate reactions.
Immobilization of the Rh active sites in novel porous materials has attracted attentions for solving problems separation and recycling homogeneous catalysts. In this work, a comparative study on phosphine modified Rh/MOF-5 using three different methods was reported, namely Rh-P/MOF-5, Rh/MOF-5-P Rh/MOF-5-PPh3. Similar with traditional methods, PPh3 etched particles by impregnation Rh-P/MOF-5 encapsulated pores solvothermal method Moreover, we proposed post-synthesis strategy grafting phenyl...
M-N-C was recently reported to be a high activity catalyst for hydroformylation compared with metal nanocluster. However, the nature of sites and dominant path propylene on different structures are poorly understood. In this work, five Co-N-C models (Co-N3-C, Co-N4-C, 0N-bridged Co2-N6-C, 1N-bridged Co2-N7-C 2N-bridged Co2-N6-C) were constructed simulate Co active coordination that may exist surface MOF-derived Co-based carbon materials. DFT combined kinetic Monte Carlo (kMC) methods used...
As an essential raw material of chemical industry, crotonaldehyde is mainly used to produce sorbic acid, which a kind safe food preservative. The nowadays production process adopts sodium hydroxide solution and acetic acid in series as catalysis, cause serious problems such salinity waste water equipment corrosion. Therefore, Zr-β zeolite was developed catalyze the from acetaldehyde gas-solid reaction our group. This catalyst showed potential industrial application for its 94% selectivity...
In this work, three MOF-based materials with highly dispersed Rh(I) were synthesized for hydroformylation of n-butene, namely Rh(I)/UiO-66, Rh(I)/MIL-101 and Rh(I)/MOF-5. The defect sites on the metal nodes MOFs promoted anchoring Rh as a single active site. A high-performance Rh(I)/MOF-5 catalyst was obtained n-butene conversion pentanal selectivity 96.4% 85.8%, respectively. addition, it showed good stability in five recycling tests. XRD, TEM, XPS, situ DRIRTS confirmed that modified...