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Graduate School of Ajou University Department of Energy Systems 4. Theses(Ph.D)

Microkinetic study for the effects of promoters on the oxidative coupling of methane over Na2WO4/SiO2 catalysts

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dc.contributor.advisor박명준-
dc.contributor.author우예솔-
dc.date.accessioned2025-01-25T01:36:02Z-
dc.date.available2025-01-25T01:36:02Z-
dc.date.issued2023-08-
dc.identifier.other32838-
dc.identifier.urihttps://dspace.ajou.ac.kr/handle/2018.oak/24520-
dc.description학위논문(박사)--아주대학교 일반대학원 :에너지시스템학과,2023. 8-
dc.description.tableofcontentsChapter 1 Introduction 1 <br> 1.1 Motivation of research 1 <br>Chapter 2 Background theory 3 <br> 2.1 Density functional theory (DFT) 3 <br> 2.2 Transition state theory 5 <br> 2.3 The unity bond index-quadratic exponential potential (UBI-QEP) method 7 <br>Chapter 3 Oxidative coupling of methane (OCM) 10 <br>Chapter 4 Experiments 13 <br> 4.1 Experiments [69] 13 <br> 4.2 Experiment results 18 <br> 4.2.1 Base case 18 <br> 4.2.2 Promoter: Zn and Ni 18 <br> 4.2.3 Promoter: Co and Ce 18 <br> 4.2.4 Promoter: Cu and Cr 19 <br> 4.2.5 Comparison with Mn promoter 20 <br>Chapter 5 Reaction mechanism 26 <br>Chapter 6 UBI-QEP analysis 28 <br> 6.1 Catalyst structure 28 <br> 6.2 DFT Calculations 32 <br> 6.3 Activation energy calculation 32 <br> 6.4 UBI-QEP results 35 <br>Chapter 7 Reaction kinetic model 36 <br> 7.1 Reaction kinetic model 36 <br> 7.2 Parameter estimation 38 <br> 7.3 Estimation results 40 <br> 7.4 Effects of operating conditions 42 <br> 7.5 Activation energy comparison 44 <br>Chapter 8 Conclusion 51 <br>Reference 52 <br>Abstract in Korean (국문초록) 58-
dc.language.isoeng-
dc.publisherThe Graduate School, Ajou University-
dc.rights아주대학교 논문은 저작권에 의해 보호받습니다.-
dc.titleMicrokinetic study for the effects of promoters on the oxidative coupling of methane over Na2WO4/SiO2 catalysts-
dc.typeThesis-
dc.contributor.affiliation아주대학교 대학원-
dc.contributor.alternativeNameYesol Woo-
dc.contributor.department일반대학원 에너지시스템학과-
dc.date.awarded2023-08-
dc.description.degreeDoctor-
dc.identifier.localIdT000000032838-
dc.identifier.urlhttps://dcoll.ajou.ac.kr/dcollection/common/orgView/000000032838-
dc.subject.keywordOCM-
dc.subject.keywordkinetic modeling-
dc.subject.keywordmicrokinetic-
dc.subject.keywordoxidative coupling of methane-
dc.subject.keywordpromoter-
dc.description.alternativeAbstractThe 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.-
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