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Lynn Thipsaeng. Investigation of metal-free catalysts for acetylene hydrochlorination reaction. Master's Degree(Chemistry). Kasetsart University. Office of the University Library. : Kasetsart University, 2019.
Investigation of metal-free catalysts for acetylene hydrochlorination reaction
a computational study
Name: Lynn Thipsaeng
Classification :.LCCS: TP159.C3
LCSH:
Metal catalysts
LCSH:
Catalysts
LCSH:
Acetylene
LCSH:
Vinyl chloride
Abstract:
Vinyl chloride monomer (VCM), a product of the acetylene hydrochlorination reaction, is an important precursor in the polymerization process for polyvinyl chloride (PVC) production. Formerly, Hg was used as a catalyst but it is toxic to humans and the environment. For this reason, it is leading to the study of the metal-free catalyst. Catalytic reaction mechanisms were investigated on C-doped BNNT and Si-doped BN fullerene catalysts by means of our Own N-layered Integrated molecular Orbital and molecular Mechanics (ONIOM) and density functional theory (DFT), respectively. Several parameters were analyzed as follow: (i) geometries and natural charge, (ii) HOMO energies (ELUMO), LUMO energies (ELUMO), and energy gap (Eg), (iii) adsorption energy (Ead) and distances, (iv) activation energies (Eact), activation free energies (Eact (∆G)), reaction rate constants (k), imaginary frequency (υ), and reaction mechanisms. On the reaction mechanism examination, four pathways were suggested with two starting conformations which are cis- and trans-conformations. In both systems, the reaction was found to occur only one step after trans-conformation adsorption (pathway 4) to the VCM and reproduce XB21N20C nanotube or B12N11Si cage. For C-doped BNNT catalyst, the most promising pathway has the lowest Eact (∆G) at its rate determining barrier of 29.40 kcal/mol with υ of -781.82 cm-1 and k is 1.69 x 10-9 s -1 . Next, the Si-doped BN fullerene catalysts, Eact (∆G) equals to 34.61 kcal/mol with υ of -1000.69 cm-1 and k is 2.55 x 10-13 s -1. The research and development of these catalysts might be a guideline for boosting the production of the VCM to move forward to the green chemical industry in the future.
Kasetsart University. Office of the University Library
Address:
Bangkok
Email:
tdckulib@ku.ac.th
Name: Pipat Khongpracha
Role:
Thesis Advisor
Name: Jakkapan Sirijaraensre
Role:
Thesis CO-Advisor
Name: Supa Hannongbua
Role:
Thesis CO-Advisor
Created:
2019
Modified:
2025-08-02
Issued:
2025-08-02
วิทยานิพนธ์/Thesis
application/pdf
URL: https://www.lib.ku.ac.th/KUthesis/2562/lynn-thi-all.pdf
CallNumber:
TP159.C3 .L96
eng
DegreeName: Master of Science
Level: Master's Degree
Descipline: Chemistry
Grantor: Kasetsart University
©copyrights Kasetsart University
RightsAccess:
ใช้เวลา
0.032235 วินาที
Lynn Thipsaeng
| Title | Contributor | Type |
|---|---|---|
| Si-doped boron nitride fullerene as a novel metal-free catalyst for acetylene hydrochlorination investigated by DFT calculation
มหาวิทยาลัยเทคโนโลยีพระจอมเกล้าพระนครเหนือ Lynn Thipsaeng;Pipat Khongpracha;Jakkapan Sirijaraensre;Supa Hannongbua | บทความ/Article | |
| Investigation of metal-free catalysts for acetylene hydrochlorination reaction
มหาวิทยาลัยเกษตรศาสตร์ Lynn Thipsaeng | Pipat Khongpracha | วิทยานิพนธ์/Thesis |
Pipat Khongpracha
Jakkapan Sirijaraensre
| Title | Creator | Type and Date Create |
|---|---|---|
| First-principle calculations of atomic carbon diffusion into transition metal surfaces
มหาวิทยาลัยเกษตรศาสตร์ Jakkapan Sirijaraensre;Pipat Khongpracha | Patanachai Janthon | วิทยานิพนธ์/Thesis |
Supa Hannongbua