A5051291074- Catalysts for Methane Reforming
- Carbon dioxide utilization in catalysis
- Carbon Dioxide Capture Technologies
- Polymer composites and self-healing
- CO2 Reduction Techniques and Catalysts
- Hybrid Renewable Energy Systems
- Lignin and Wood Chemistry
- Photochromic and Fluorescence Chemistry
- Porphyrin and Phthalocyanine Chemistry
- Free Radicals and Antioxidants
- Photopolymerization techniques and applications
University of Miskolc
2019-2024
A computational study of the stoichiometric reaction and catalytic effect 2-dimethylaminoethanol (DMEA) in urethane formation was performed.
A theoretical study of urethane formation through the reaction phenyl isocyanate and butan-1-ol was carried out, without in presence morpholine, 4-methylmorpholine catalysts. The with catalysts studied at BHandHLYP/6-31G(d) G3MP2BHandHLYP levels theories. mechanism differs significantly from catalyst-free case includes seven steps. system investigated along catalytic process, geometries were optimized, corresponding thermodynamic properties calculated. Calculated reactant complexes compared...
Polyurethanes (PUs) are widely used in different applications, and thus various synthetic procedures including one or more catalysts applied to prepare them. For PU foams, the most important nitrogen-containing compounds. Therefore, this work, catalytic effect of eight on urethane formation will be examined. The reactions phenyl isocyanate (PhNCO) methanol without presence have been studied discussed using G3MP2BHandHLYP composite method. solvent effects also considered by applying SMD...
Carbon dioxide emission to the atmosphere has be reduced which can done by utilizing CO2 in synthesis of added value products. At same time this will lead a process help store renewable energy. The use hydrogen produced from electrolysis water carbon reduction methanol could an efficient way energy and convert into product. is usually performed catalytically gas phase. Many scientists nowadays expressed interest testing feasibility reaction also aqueous In direction, monoethanolamine (MEA)...
Carbon dioxide can be converted into fine chemicals such as methanol and thus, the produced renewable energy stored in chemical bonds through reductions. To achieve this, a water enhanced mechanism of CO2 hydrogenation leading to has been designed by applying 1:3 (CO2 + 3H2) extended with molecule hydronium. The thermodynamic properties intermediate species transition states have calculated using W1U composite method. efficiency studied is 27.1%. By understanding mechanism, special purpose...
Converting carbon dioxide to fine chemicals such as methanol using electrolytic hydrogen could be an efficient way of renewable energy storage. The conversion CO2 is a rather complicated multistep process which usually performed catalytically in gas phase. However, the aqueous phase also feasible certain conditions. Thus, catalyzed-like water enhanced mechanism hydrogenation has been designed and studied by highly accurate W1U composite method. initial reactant mixture was + 6H 8H2O H3O+,...
Carbon dioxide emission to the atmosphere has be reduced which can done by utilizing CO2 in synthesis of added value products. At same time this will lead a process help store renewable energy. The use hydrogen produced from electrolysis water carbon reduction methanol could an efficient way energy and convert into product. is usually performed catalytically gas phase. Many scientists nowadays expressed interest testing feasibility reaction also aqueous In direction, monoethanolamine (MEA)...