A5101864040- Advanced oxidation water treatment
- Catalytic Processes in Materials Science
- Ammonia Synthesis and Nitrogen Reduction
- Thermochemical Biomass Conversion Processes
- Chemical Synthesis and Characterization
- Pharmaceutical and Antibiotic Environmental Impacts
- Environmental remediation with nanomaterials
- Iron oxide chemistry and applications
- Advanced Photocatalysis Techniques
- Covalent Organic Framework Applications
- Industrial Gas Emission Control
- Electrochemical Analysis and Applications
- Advanced Chemical Physics Studies
- Hydrogen Storage and Materials
- Catalysis and Oxidation Reactions
- Radioactive element chemistry and processing
- Organometallic Complex Synthesis and Catalysis
- Biochemical and biochemical processes
- Machine Learning in Materials Science
- Metalloenzymes and iron-sulfur proteins
- Carbon dioxide utilization in catalysis
- Analytical chemistry methods development
- Arsenic contamination and mitigation
- Lignin and Wood Chemistry
- Metal-Organic Frameworks: Synthesis and Applications
State Key Laboratory of Pollution Control and Resource Reuse
2023-2025
Nanjing University
2023-2025
Shenyang Aerospace University
2020-2023
Dalian University
2011-2018
Dalian University of Technology
2011-2018
Sulfamethoxazole (SMX), a kind of antibiotic, remains in the environment and threatens public health.
We have recently reported that the binuclear iron complexes Cp*Fe(μ-SR1)2(μ,η2-R2N═NH)FeCp* (R1 = Me, Et; R2 Ph; Cp* η5-C5Me5) as novel models of nitrogenase could effectively catalyze N–N bond cleavage hydrazines, including NH2NH2 (J. Am. Chem. Soc. 2008, 130, 15250−15251). However, mechanistic aspects involved in catalytic cycle and possibility reducing N2 by these remained unexplored. In present study, DFT has been applied for modeling binding Cp*Fe(μ-SEt)2FeCp* with reduction to two NH3...
Ferrate(<sc>vi</sc>) is an efficient and environmentally friendly oxidant for the degradation of organic micropollutants.
Ferrate(VI) (Fe(VI)) is a promising oxidant coagulant and disinfectant for the degradation of organic micropollutants. However, it hard to elucidate detailed oxidation mechanism through current experimental approaches. Substituted anilines (SANs) are important chemical compounds that widely used in many industries. This paper presents use density functional theory (DFT) understand SANs by Fe(VI) effect substituents. The calculation results revealed primary oxidations follow hydrogen atom...
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Accurate and efficient prediction models for reaction energy profile with a single complex.
NO heterogeneous reduction by char has a great potential in reducing NOx emission. Notably, Na considerable effect on reduction. Herein, the Zhundong demineralization coal and NaCl addition were taken as research objects. The sample structure is characterized BET surface area analysis, XRD, XPS. Experimental density functional theory used to explore macroscopic microscopic effects of contents nitrogen-containing zone staged combustion. results showed that properties are not key factors,...
The structure of transition state is very significant to further understand the related reaction system auxiliary N–N bond cleavage process. Here, in order sort out some DFT functionals searching states a mediated by diiron complexes, compare 45 density with benchmark data MP2 and DLPNO-CCSD(T) methods. By analyzing structures relative energies, we have found that four HGGA (B1B95, mPW1PBE, HSE1PBE, HSEh1PBE) are more consistently reliable And B1B95 provide most energetic properties within 3...
NO heterogeneous reduction by char has great potential in reducing NOx emission. Herein, the Zhundong demineralization coal , macroscopic and microscopic effects of Na contents nitrogen-containing functional groups on zone or reburning staged combustion were studied fixed bed experiment density theory (DFT). Experimental results indicated that adding less NaCl(≤1wt.%) could improve adsorption capacity rate char, catalytic effect 0.6wt.% was best, which 4.96 1.22 times respectively. When...