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Microkinetic study for the effects of promoters on the oxidative coupling of methane over Na2WO4/SiO2 catalysts
- Author(s)
- 우예솔
- Alternative Author(s)
- Yesol Woo
- Advisor
- 박명준
- Department
- 일반대학원 에너지시스템학과
- Publisher
- The Graduate School, Ajou University
- Publication Year
- 2023-08
- Language
- eng
- Alternative Abstract
- The microkinetic model for the oxidative coupling of methane over Na2WO4/SiO2 catalyst was established by theoretical analysis and investigations through a kinetic study. The mechanism was proposed based on the experimental data and literature. The methane is activated on the active oxygen site on the catalyst surface, and the produced methyl radical is converted to the products. Two reaction pathways are suggested in the mechanism: main product production and by-product production. The ab-initio calculation (DFT) and semi-empirical method (UBI-QEP) calculated adsorption and activation energies. The actual activation energy and rate constant for Na2WO4/SiO2 catalyst and various promoters were calculated based on the theoretical results. Results indicated that all the activation energies for reactions from the molecules (over 320 kJ/mol by UBI-QEP) are relatively higher than those from the radicals (under 200 kJ/mol by UBI-QEP). And the difference in magnitude of the rate constant for methyl radical coupling and activation energy of ethylene decomposition causes the difference in primary product yields.
- Fulltext
- Appears in Collections:
- Graduate School of Ajou University > Department of Energy Systems > 4. Theses(Ph.D)
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