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URN	etd-0604118-175201
Author	Po-yu Yang
Author's Email Address	No Public.
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Department	Mechanical and Electro-Mechanical Engineering
Year	2017
Semester	2
Degree	Ph.D.
Type of Document
Language	English
Title	Investigation of Catalytic Mechanism and Reaction Kinetics for Polymerization of Naphthalene by Hydrofluoride/Boron Trifluoride Using Density Functional Theory and Kinetic Monte Carlo
Date of Defense	2018-06-08
Page Count	114
Keyword	Polymerization of naphthalene Hydrofluoride/boron trifluoride Density functional theory Kinetic Monte Carlo
Abstract	Mesophase pitch fabricated through polymerization of polycyclic aromatic hydrocarbon (PAH) is highly aromatic and of high quality, and can be used as a raw material to produce other functional carbon materials. Hydrofluoride/boron trifluoride (HF/BF3) is currently an efficient reagent to catalyze the PAH polymerization to produce mesophase pitch. In this study, density functional theory (DFT) calculations are performed to propose the mechanism of naphthalene catalytic polymerization by HF/BF3. The overall reaction mechanism can be conceptualized as having two stages, activation, followed by polymerization. During activation, the reagent HF/BF3 acts a proton donor to activate the naphthalene, whose then-protonated form can promote the formation of the C-C bond between naphthalene molecules via electrophilic addition. I also propose a catalyst recovery pathway which can stabilize the intermediate products. In the polymerization stage, two types of pathways are proposed, chain elongation and intramolecular cyclization. According to the proposed catalytic mechanism in this study, the predicted mesophase product shows properties similar to those of previous experimental results, notably hydrogen type distributions and degree of aromaticity. The kinetic Monte Carlo (KMC) was further used to model this chemical reaction networks and exhibited the formation tendency of those competitive products. In summary, these results provide a better understanding of how to develop novel and green catalysts which can replace the HF/BF3 reagent in future applications.
Advisory Committee	Che-hsin Lin - chair Shih-jye Sun - co-chair Cheng-tang Pan - co-chair Jeng-han Wang - co-chair Hsin-tsung Chen - co-chair Hui-lung Chen - co-chair Shin-pon Ju - advisor Hsing-yin Chen - advisor
Files	etd-0604118-175201.pdf Indicate in-campus at 3 year and off-campus access at 3 year.
Date of Submission	2018-07-04

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