Theses and Dissertations


Caterina Tran

Issuing Body

Mississippi State University


Rai, Neeraj

Committee Member

Toghiani, Hossein

Committee Member

Kundu, Santanu

Date of Degree


Document Type

Graduate Thesis - Open Access


Chemical Engineering

Degree Name

Master of Science (M.S.)


James Worth Bagley College of Engineering


Dave C. Swalm School of Chemical Engineering


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.