Engineering Commons^™

Theoretical Investigation Of The Ring Opening Of Cyclohexane On Ir(111) And Pt(111), Kushal Ghale

LSU Master's Theses

Diesel engines have higher fuel efficiency and can burn cleaner than gasoline engines. To enhance quality of diesel fuels as measured by the cetane number (CN), the removal of aromatic compounds is necessary. A potentially highly efficient approach would be to convert aromatics to saturated cycloparaffin, followed by selective ring opening to linear or branched alkanes, to increase the CN. Here the focus of the project is to study the mechanism of metal-catalyzed ring opening (RO) of cyclohexane (denoted CHA, or c-C₆H₁₂) through theoretical and computational modeling. CHA, a simplest cycloparaffin, is used as probe molecule …