Theses and Dissertations
Issuing Body
Mississippi State University
Advisor
Rai, Neeraj
Committee Member
Toghiani, Hossein
Committee Member
Kundu, Santanu
Date of Degree
8-14-2015
Document Type
Graduate Thesis - Open Access
Major
Chemical Engineering
Degree Name
Master of Science (M.S.)
College
James Worth Bagley College of Engineering
Department
Dave C. Swalm School of Chemical Engineering
Abstract
Cellulose, a major constituent of biomass, is a promising source of sustainable energy. A key step in the conversion of cellulose to a platform chemical is glucose isomerization to fructose. Sn-Beta zeolite catalyzes this reaction with high yield. The effect of methanol as a reaction medium on glucose transformations catalyzed by Sn-Beta has not been quantified. Here, density functional calculations are employed to elaborate on the effect of methanol medium, specifically to determine how reaction pathways and energy barriers are affected by methoxylation of Sn or Si groups at the active sites in Sn-Beta. Calculations suggest that the presence of the neighboring silanol group is necessary for glucose isomerization. If the silanol group is altered by methoxylation glucose epimerization is promoted and will likely occur. These results provide additional understanding of the active site of Sn-Beta for glucose transformations and are insightful for novel catalyst design and development.
URI
https://hdl.handle.net/11668/19778
Recommended Citation
Tran, Caterina, "Effect of Methoxylated Sites in Sn-Beta Zeolite on Glucose Transformations" (2015). Theses and Dissertations. 1669.
https://scholarsjunction.msstate.edu/td/1669