A5100344502- Metal-Organic Frameworks: Synthesis and Applications
- Zeolite Catalysis and Synthesis
- Catalytic Processes in Materials Science
- Covalent Organic Framework Applications
- Crystal structures of chemical compounds
- Organometallic Compounds Synthesis and Characterization
- Advanced NMR Techniques and Applications
- Catalysis and Oxidation Reactions
- Mesoporous Materials and Catalysis
- Ammonia Synthesis and Nitrogen Reduction
- Advanced Photocatalysis Techniques
- Organometallic Complex Synthesis and Catalysis
- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Chemical Synthesis and Characterization
- Analytical Chemistry and Chromatography
- Metal complexes synthesis and properties
- Catalysis and Hydrodesulfurization Studies
- Electrocatalysts for Energy Conversion
- Supercapacitor Materials and Fabrication
- Industrial Gas Emission Control
- Oxidative Organic Chemistry Reactions
- Crystallography and molecular interactions
- Advanced Combustion Engine Technologies
- Advancements in Battery Materials
Chinese Academy of Sciences
2016-2025
Wuhan Institute of Physics and Mathematics
2018-2025
National University of Singapore
2009-2025
Hainan Maternal and Child Health Hospital
2025
Dalian University of Technology
2024-2025
Ghent University
2024-2025
Dalian University
2025
University of Chinese Academy of Sciences
2012-2024
Shenyang Academy of Environmental Sciences (China)
2024
Institute of Applied Ecology
2021-2024
The catalytic oxidation of CO on Fe-embedded graphene was investigated by means first-principles computations. Fe atom can be constrained at a vacancy site with high diffusion barrier (6.78 eV), and effectively activate the adsorbed O2 molecule. reactions between via both Langmuir−Hinshelwood (LH) Eley−Rideal (ER) mechanisms were comparably studied. shows good activity for more favorable ER mechanism two-step route.
Heterogeneous catalysis plays an important role in modern industry. Exploring catalysts with high efficiency, low-cost, and stability is issue for the research of heterogeneous catalysis. In recent years, researchers have prepared a variety defective found that defects effect on their catalytic activity. However, relationship between activity remains to be clarified. this Review, three aspects including recognition, understanding, utilization defect chemistry been proposed. Based progress,...
The electrocatalytic C-N coupling for one-step urea synthesis under ambient conditions serves as the promising alternative to traditional synthetic protocol. However, hydrogenation of intermediate species hinders efficient synthesis. Herein, oxygen vacancy-enriched CeO2 was demonstrated electrocatalyst with stabilization crucial *NO via inserting into vacant sites, which is conducive subsequent process rather than protonation, whereas poor selectivity protonation observed on...
Abstract The construction of 2D and 3D covalent organic frameworks (COFs) from functional moieties for desired properties has gained much attention. However, the influence COFs dimensionality on their functionalities, which can further assist in COF design, never been explored. Now, by selecting designed precursors topology diagrams, porphyrinic (2D‐PdPor‐COF 3D‐PdPor‐COF) are synthesized. By model building Rietveld refinement powder X‐ray diffraction, 2D‐PdPor‐COF crystallizes as sheets...
Electrocatalytic urea synthesis emerged as the promising alternative of Haber-Bosch process and industrial synthetic protocol. Here, we report that a diatomic catalyst with bonded Fe-Ni pairs can significantly improve efficiency electrochemical synthesis. Compared isolated single-atom catalysts, act efficient sites for coordinated adsorption activation multiple reactants, enhancing crucial C-N coupling thermodynamically kinetically. The performance up to an order magnitude higher than those...
The confinement within carbon nanotubes (CNTs) improves the electrochemical reversibility of CNT-confined MnO(2) nanoparticles and benefits their capacitive enhancement, which exhibit a specific capacitance 225 F g(-1) for composites normalized as high 1250 g(-1).
Isolating and stabilizing boron Oxidative dehydrogenation of propane can produce propene from shale gas help to replace petroleum as a feedstock. Boron-based catalysts have high selectivity propene, but the water by-product deactivate catalyst by hydrolyzing boron. Zhou et al. synthesized boron-doped silicate zeolites containing isolated sites that were stable against hydrolysis. The could achieve one-pass conversions up ∼44% with selectivities for >80% ethene. They observed no...
Abstract Deep eutectic solvents (DESs) are a class of promising media for gas separation. In order to examine the potential application DESs natural upgrading, solubilities H 2 S, CO , and CH 4 in choline chloride (ChCl) plus urea mixtures were measured this work. The solubility data correlated with Henry's law equation calculate thermodynamic properties absorption processes, such as constants enthalpy changes. Grand‐canonical Monte Carlo simulations quantum chemistry calculations also...
Although the mass production of synthetic plastics has transformed human lives, it resulted in waste accumulation on earth. Here, we report a low-temperature conversion polyethylene into olefins. By mixing feed with rationally designed ZSM-5 zeolite nanosheets at 280 °C flowing hydrogen as carrier gas, light hydrocarbons (C1-C7) were produced yield up to 74.6%, where 83.9% these products C3-C6 olefins almost undetectable coke formation. The reaction proceeds multiple steps, including...
Attempts to develop photocatalysts for hydrogen production from water usually result in low efficiency. Here we report the finding of by integrated interfacial design stable covalent organic frameworks. We predesigned and constructed different molecular interfaces fabricating ordered or amorphous π skeletons, installing ligating non-ligating walls engineering hydrophobic hydrophilic pores. This systematic control over electron transfer, active site immobilisation transport enables identify...
Electrocatalytic urea synthesis via coupling N2 and CO2 provides an effective route to mitigate energy crisis close carbon footprint. However, the difficulty on breaking N≡N is main reason that caused low efficiencies for both electrocatalytic NH3 synthesis, which bottleneck restricting their industrial applications. Herein, a new mechanism overcome inert of nitrogen molecule was proposed by elongating instead realize one-step C-N in process production. We constructed Zn-Mn diatomic catalyst...
Abstract The electrocatalytic C−N coupling from carbon dioxide and nitrate under ambient conditions is kind of sustainable promising alternative method for urea synthesis. To date, the influence catalyst surface properties on molecular adsorption configuration synthesis activity unclear. In this work, we proposed that closely linked with localized charge bimetallic electrocatalysts, it found a negatively charged induces C‐bound path boosts yield rate can reach 13.1 mmol g −1 h Cu 97 3 ‐C,...
Synthesis of cyclohexanone oxime via the cyclohexanone-hydroxylamine process is widespread in caprolactam industry, which an upstream industry for nylon-6 production. However, there are two shortcomings this process, harsh reaction conditions and potential danger posed by explosive hydroxylamine. In study, we presented a direct electrosynthesis using nitrogen oxides cyclohexanone, eliminated usage hydroxylamine demonstrated green production caprolactam. With Fe electrocatalysts, rate 55.9 g...
Abstract Electrocatalytic urea synthesis via coupling of nitrate with CO 2 is considered as a promising alternative to the industrial synthetic process. However, requirement sub‐reaction (NO 3 RR and RR) activities for efficient not clear related reaction mechanisms remain obscure. Here, construction, breaking, rebuilding activity balance would be accompanied by corresponding regulation in synthesis, was proven play vital role synthesis. With rational design, yield rate 610.6 mg h −1 g cat....
Hydroformylation is one of the largest industrially homogeneous processes that strongly relies on catalysts with phosphine ligands such as Wilkinson's catalyst (triphenylphosphine coordinated Rh). Heterogeneous for olefin hydroformylation are highly desired but suffer from poor activity compared catalysts. Herein, we demonstrate rhodium nanoparticles supported siliceous MFI zeolite abundant silanol nests very active hydroformylation, giving a turnover frequency high ~50,000 h-1 even...
Aqueous electrochemical coupling reactions, which enable the green synthesis of complex organic compounds, will be a crucial tool in synthetic chemistry. However, lack informed approaches for screening suitable catalysts is major obstacle to its development. Here, we propose pioneering reductive reaction toward direct electrosynthesis oxime from NOx and aldehyde. Through integrating experimental theoretical methods, screen out optimal catalyst, i.e., metal Fe that facilitates enrichment C–N...
Classical trajectories can be computed directly from electronic structure calculations without constructing a global potential-energy surface. When the potential energy and its derivatives are needed during integration of classical equations motion, they calculated by methods. In Born–Oppenheimer approach wave function is converged rather than propagated to generate more accurate If analytic second (Hessians) computed, steps moderate size taken integrating motion on local quadratic...
Two algorithms for many-body interaction energy decomposition within the Hartree−Fock approximation are presented. These two schemes, which extensions of two-body Kitaura−Morokuma (KM) analysis and reduced variational space self-consistent-field (RVS SCF) method, decompose into electrostatic, exchange, polarization, charge transfer components. The Hartree-Fock energies optimum water dimer, trimer, tetramer were analyzed in terms two-, three-, four-body these individual Counterpoise...
The reactions of 1,4-bis(phenylthio)butane (L) with Ag(I) salts in varied conditions (varying the solvents, metal-to-ligand ratios, and counteranions) lead to formation four new two-dimensional (2D) coordination polymers different network structures: [Ag(2)L(3)(ClO(4))(2)](infinity) 1, [Ag(2)L(3)(ClO(4))(2) x CH(3)OH](infinity) 2, [[AgL(2)](ClO(4))](infinity) 3, [AgLNO(3)](infinity) 4. All structures were established by single-crystal X-ray diffraction analysis. Crystal data for 1:...
Fillings and cavities: Three novel pseudo-octahedral metal–organic frameworks, 1–3, consisting of macrometallacyclic noninterpenetrating meso networks exhibiting weak antiferromagnetic interactions, have been constructed from CuII centers structurally flexible R,S-bis(sulfinyl) ligands. Varying the chain length ligands is found to control cavity sizes networks.
A broad absorption band around 500 nm is observed in ZnS nanoparticles. The becomes more intensive and shifts to the blue as particle size decreased. energy lower than gap of particles considered be caused by surface states. This assignment supported results fluorescence thermoluminescence Both reveal that states are dependent. glow peak semiconductor not varied much upon decreasing size, indicating trap depth sensitive size. Considering these results, a new model on dependence proposed,...